lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C\NNC(=O)c3ccccc3Cl)c3ccccc3C2=O)n1
InChIKey: LRKWJEMDTUKYFL-AQTBWJFISA-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 432.87, ALogP 3.51, HBA 5, HBD 2, PSA 91.4, QED 0.37
Compound (SMILES): COc1cc2oc(=O)c(Br)c(C)c2c(OC)c1OC
InChIKey: WECXAKBVOYDATF-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 329.15, ALogP 2.89, HBA 5, HBD 0, PSA 57.9, QED 0.81
Compound (SMILES): COC(=O)c1ccc(NN=Nc2ccccc2)cc1
InChIKey: UDQNZSNRUYGNCC-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 255.28, ALogP 3.58, HBA 4, HBD 1, PSA 63.05, QED 0.52
Compound (SMILES): CC1CN(c2nc3ccccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccccc2)CC(C)O1
InChIKey: WNVOUBAWLIELCM-XDHOZWIPSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.52, ALogP 2.65, HBA 8, HBD 0, PSA 104.77, QED 0.56
Compound (SMILES): Cc1nc(NC(=S)NC(=O)c2cccs2)sc1C(=O)N(C)C
InChIKey: IHSIUGIHZOLIAV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 354.48, ALogP 2.34, HBA 6, HBD 2, PSA 74.33, QED 0.83
Compound (SMILES): C=CCN=C(S)N1CCc2c([nH]c3ccccc23)C1C
InChIKey: FEPJEXLFDUWIAV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.42, ALogP 3.56, HBA 1, HBD 2, PSA 31.39, QED 0.38
Compound (SMILES): Cc1cc(O)nc(S)c1C#N
InChIKey: QNEWVOYCROIYKG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 166.21, ALogP 1.26, HBA 4, HBD 2, PSA 56.91, QED 0.57
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cc(C)n(C)n4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: QUIPPUFARGSQSD-IQGXZWDMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 623.73, ALogP 4.52, HBA 7, HBD 0, PSA 89.67, QED 0.28
Compound (SMILES): CC1CCCCN1CC(=O)c1ccc2cc[nH]c2c1
InChIKey: XUJYNCPOPMXXDZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.35, ALogP 3.23, HBA 2, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c(=S)[nH]c2c1
InChIKey: WWCBDAJNMZAQGK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.56, ALogP 3.01, HBA 6, HBD 2, PSA 96.43, QED 0.5
Compound (SMILES): COc1ccc2c(c1)CCc1cnc(N)nc1-2
InChIKey: CJKQUGYBWAQXHL-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 227.27, ALogP 1.83, HBA 4, HBD 1, PSA 61.03, QED 0.81
Compound (SMILES): COc1cc(OC)c(NC(=O)Nc2cccc(OCc3cc(=O)n4ccccc4n3)c2)cc1Cl
InChIKey: ADDUUEYNPWRIQH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 480.91, ALogP 4.59, HBA 7, HBD 2, PSA 103.19, QED 0.4
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc(C#N)cc3)c12
InChIKey: HCEMNQMDDCPNJR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death by measuring ATP level incubated for 48 hrs by ATPlite detection based HTT f1(ATP) assay
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.42, ALogP 2.9, HBA 9, HBD 0, PSA 93.17, QED 0.52
Compound (SMILES): COCCNC(=O)c1cc2oc3ccccc3c2n1C
InChIKey: UCJLLXJURWTJDK-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 272.3, ALogP 2.3, HBA 4, HBD 1, PSA 56.4, QED 0.74
Compound (SMILES): COc1ccc(C(O)CNc2ccc(C)cc2)cc1
InChIKey: NUVJEYQVRSCQCA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.33, ALogP 3.15, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): CCOc1ccc(NCc2nnc(SCc3ccccc3Cl)n2-c2ccccc2)cc1
InChIKey: XKRYUYZWAYVBGM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451, ALogP 6.22, HBA 6, HBD 1, PSA 51.97, QED 0.31
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)NN1CCN(C)CC1
InChIKey: GGLUGQLEFKUKBV-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 298.77, ALogP 1.63, HBA 4, HBD 2, PSA 56.84, QED 0.89
Compound (SMILES): CCOC(=O)c1ccccc1NC1c2ccccc2C(=O)N1C1CCN(C(=O)OCC)CC1
InChIKey: JDUMZQHRTULCPK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.52, ALogP 4.05, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnc(Cc4cccs4)n3-c3ccccc3)n2)cc1
InChIKey: JHWUVRXRNDHYLU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.57, ALogP 5.57, HBA 8, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): O=[N+]([O-])c1c(C(Cl)Cl)nn(-c2ccc(Cl)cc2)c1N1CCCCC1
InChIKey: JWTVRFSSIAAJTG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.67, ALogP 4.9, HBA 5, HBD 0, PSA 64.2, QED 0.42
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)N3CC(C)CC(C)C3)o2)c1
InChIKey: PCFPDEDIISIMEH-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 361.47, ALogP 3.34, HBA 6, HBD 0, PSA 68.46, QED 0.76
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1-c1ccc(C2Nc3ccccc3C(=O)N2O)o1
InChIKey: RGOSQAVXTWDXKA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.35, ALogP 4.12, HBA 6, HBD 2, PSA 108.85, QED 0.41
Compound (SMILES): Cc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2cc(-c3ccccc3)sc2n1
InChIKey: NXPDHXCZBGQRRZ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 450.59, ALogP 4.18, HBA 6, HBD 0, PSA 66.4, QED 0.47
Compound (SMILES): Nc1cccc2ccc([As](=O)(O)O)cc12
InChIKey: NJYRQXQFIDSGOX-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.12
Compound (SMILES): CCCCOC(=O)CSc1nc2c(cc1C#N)C(=O)CC(C)(C)C2
InChIKey: AMUOCXTWVRMFSX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.45, ALogP 3.54, HBA 6, HBD 0, PSA 80.05, QED 0.45
Compound (SMILES): C#CCCCNc1nc(Cl)cn(Cc2ccccc2)c1=O
InChIKey: OJGUZTUXRCCJHJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.78, ALogP 2.77, HBA 4, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): COC(=O)c1sc(NC(=S)NC(=O)c2ccccc2C)nc1C
InChIKey: LHUIGJHAAYJIPJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.44, ALogP 2.67, HBA 6, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): Cl.Cl.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChIKey: WJLVQTJZDCGNJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 505.46, ALogP 4.18, HBA 4, HBD 10, PSA 167.58, QED 0.14
Compound (SMILES): Cc1noc(C)c1-c1cc(NCc2cccs2)ncn1
InChIKey: OSHJDTXJSOMOJL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 286.36, ALogP 3.42, HBA 6, HBD 1, PSA 63.84, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(=O)N3CCN(C)CC3)c2)cc1
InChIKey: FNVJXEFJVCULEX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.42, ALogP 2.34, HBA 4, HBD 1, PSA 61.88, QED 0.92
Compound (SMILES): COCCSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: AWQMDMUUXYJKJJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.4, ALogP 2.26, HBA 8, HBD 1, PSA 82.57, QED 0.49
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc(-c4ccc(C(=O)O)o4)c(N)c23)CO1
InChIKey: IOQUPPKVXXLXOM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 429.5, ALogP 3.52, HBA 8, HBD 2, PSA 111.05, QED 0.65
Compound (SMILES): COc1cccc(-c2cncnc2NCCc2c[nH]c3ccc(OC)cc23)c1
InChIKey: OJTKHPQNRLMVLS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 374.44, ALogP 4.3, HBA 5, HBD 2, PSA 72.06, QED 0.5
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc4c(cc3Cl)OCO4)ccc12
InChIKey: GVJBSEBDYOCFPA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.75, ALogP 4.06, HBA 5, HBD 0, PSA 57.9, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2
InChIKey: ZKGGYNUKEJKAFH-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 463.92, ALogP 4.28, HBA 5, HBD 1, PSA 71.11, QED 0.62
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)c1OC
InChIKey: KDFMVUZUVRTZJF-MDZDMXLPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.31, ALogP 3.51, HBA 5, HBD 0, PSA 78.67, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)COC(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)no1
InChIKey: AKBQDTQEJPQVJV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.37, ALogP 2.14, HBA 8, HBD 1, PSA 120.87, QED 0.5
Compound (SMILES): COc1ccc(OC)c(NC2c3ncccc3C(=O)N2Cc2ccco2)c1
InChIKey: CGIABVIWZLVYPO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.39, ALogP 3.46, HBA 6, HBD 1, PSA 76.83, QED 0.72
Compound (SMILES): CC(OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YTMRGBNSIUCLQM-HKWRFOASSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54684 nM (pChEMBL 4.26200008392334)
Descriptors: MW 585.64, ALogP 4.67, HBA 8, HBD 2, PSA 146.91, QED 0.31
Compound (SMILES): COc1ccc(O)c(-c2cc(-c3cccs3)[nH]n2)c1
InChIKey: ZROWABYYRXSUOF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.33, ALogP 3.52, HBA 4, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): COC(=O)c1cccc(Nc2cc(C)nc(-c3ccccc3O)n2)c1
InChIKey: JNFNAYSDLSPUSC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.36, ALogP 3.69, HBA 6, HBD 2, PSA 84.34, QED 0.71
Compound (SMILES): CCCn1nc(NS(=O)(=O)c2cccc3nonc23)c2cc3cccc(C)c3nc21
InChIKey: AVNPHHLGNMWRNG-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  3541.38 nM (pChEMBL 5.451000213623047)
Descriptors: MW 422.47, ALogP 3.64, HBA 8, HBD 1, PSA 115.8, QED 0.46
Compound (SMILES): Cc1cc(C)n(CCc2nc(-c3cccs3)cs2)n1
InChIKey: RAONHHVSFVIECY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.43, ALogP 3.93, HBA 5, HBD 0, PSA 30.71, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: INFJCMWFHOBMOG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 367.79, ALogP 5.24, HBA 4, HBD 2, PSA 84.27, QED 0.48
Compound (SMILES): Cn1cccc1/C=C1\SC(=O)N(c2ccc(O)cc2)C1=O
InChIKey: PVFNQLBPZQCZDT-LCYFTJDESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 300.34, ALogP 2.97, HBA 5, HBD 1, PSA 62.54, QED 0.87
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: HXELDYRZCKHWSK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.52, ALogP 3.68, HBA 6, HBD 0, PSA 62.47, QED 0.66
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cc3ccc(OC)cc3nc2O)N2CCCCCC2)cc1
InChIKey: CZKDVKGWJHZGSE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 474.57, ALogP 3.96, HBA 9, HBD 1, PSA 98.42, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)NC2=NN(c3ccccc3)C(=O)/C2=C2/CCCN2C)cc1
InChIKey: CHEDPJDTJOZOCZ-HNENSFHCSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.46, ALogP 3.46, HBA 4, HBD 2, PSA 77.04, QED 0.77
Compound (SMILES): CC1(C)CC(CCN(Cc2ccccc2)C(=O)c2ccco2)(c2ccccc2)CCO1
InChIKey: MVQYAJKJFLZDIV-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 417.55, ALogP 5.84, HBA 3, HBD 0, PSA 42.68, QED 0.49
Compound (SMILES): Cc1cccc(Nc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])s2)c1C
InChIKey: HZRLQPNGXJCQRV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.5, ALogP 4.54, HBA 8, HBD 2, PSA 110.05, QED 0.33
Compound (SMILES): CCc1ccccc1NC(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIKey: KBKBKJFKEWLYEX-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4118 nM (pChEMBL 5.380000114440918)
Descriptors: MW 396.83, ALogP 5.86, HBA 4, HBD 1, PSA 81.47, QED 0.42
Compound (SMILES): CN(C(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)C1CCS(=O)(=O)C1
InChIKey: FAYDGMCEIJFWKP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.98, ALogP 3.42, HBA 7, HBD 0, PSA 93.64, QED 0.52
Compound (SMILES): Nc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)sc2nc3cc4c(cc3cc12)CCC4
InChIKey: LALFRNQALNPSBY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 492.63, ALogP 4.56, HBA 6, HBD 2, PSA 105.39, QED 0.43
Compound (SMILES): C/C(NNC(=O)c1ccncc1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: CBFQAURHSLTASO-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 379.38, ALogP 0.87, HBA 6, HBD 3, PSA 120.5, QED 0.4
Compound (SMILES): CSc1sc(-c2ccnc(S)n2)c(-c2ccccc2)c1C#N
InChIKey: BTUZMHNFPBGZFW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.49, ALogP 4.75, HBA 6, HBD 1, PSA 49.57, QED 0.42
Compound (SMILES): O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NC(=O)NCc1ccco1
InChIKey: WYYJFVYZXATIJY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.31, ALogP 1.98, HBA 7, HBD 2, PSA 114.94, QED 0.68
Compound (SMILES): COc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1OC
InChIKey: DEMDRGFMSDURSV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.75
Compound (SMILES): CN(C(=O)Oc1ccc(C(C)(C)C)cc1)c1ccccc1
InChIKey: OICHJZBXSCSCLW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.37, ALogP 4.62, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc(C)on2)c1
InChIKey: QNDORFKPQJBTBU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.45, ALogP 3.65, HBA 5, HBD 2, PSA 101.3, QED 0.7
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1CCCO
InChIKey: PPWMMWQBJRDQFH-SOFGYWHQSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.32, ALogP 2.45, HBA 7, HBD 1, PSA 111.4, QED 0.54
Compound (SMILES): CN(CCCC(=O)Nc1ccncc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YUDSUPLURQDPCG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.86, ALogP 2.77, HBA 4, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCCNc4ccc(C(F)(F)F)cc4Cl)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: JZKINVDUWLITKO-UXCOJYHUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 725.18, ALogP 7.07, HBA 6, HBD 1, PSA 83.88, QED 0.11
Compound (SMILES): O=C(COc1ccc(Br)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: AQBDZGQERCGUGL-XNTDXEJSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.37, ALogP 2.97, HBA 4, HBD 0, PSA 66.92, QED 0.66
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2)c(C(c2ccc(Cl)cc2)N2CCN(CCO)CC2)c1C
InChIKey: MFDISVMGGKXHMR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.07, ALogP 4.97, HBA 5, HBD 2, PSA 55.81, QED 0.5
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)NC3CCCCC3)ccc12
InChIKey: HLZNNRVLHLBZJT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 314.39, ALogP 2.46, HBA 4, HBD 1, PSA 60.33, QED 0.94
Compound (SMILES): COc1ccc(-c2oc3cc(OC)c(OC(C)=O)c(OC)c3c(=O)c2OC)cc1OC(C)=O
InChIKey: FWZKNPRCZCUJMQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 458.42, ALogP 3.35, HBA 10, HBD 0, PSA 119.73, QED 0.38
Compound (SMILES): Oc1c2c(nc3cc(-c4cccc(F)c4)nn13)CCC2
InChIKey: HPWYUCQZFSAOAA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 269.28, ALogP 2.73, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): Cc1no[n+]([O-])c1COc1ccccc1/C=C1\NC(=S)NC1=O
InChIKey: BJGFRUXVBYNCNU-POHAHGRESA-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 332.34, ALogP 0.54, HBA 6, HBD 2, PSA 103.33, QED 0.48
Compound (SMILES): CN(C)c1cc(=O)n2c(n1)SCCC2
InChIKey: GFUSIYBQDRVGCD-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 211.29, ALogP 0.81, HBA 5, HBD 0, PSA 38.13, QED 0.64
Compound (SMILES): COc1ccc(OC)c(C(=O)COC(=O)c2ccc(C)o2)c1
InChIKey: BVVSNLDVIBLYOQ-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 304.3, ALogP 2.64, HBA 6, HBD 0, PSA 74.97, QED 0.6
Compound (SMILES): C=CCOc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1
InChIKey: AEYXRTQKCPUBHL-LGMDPLHJSA-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  100000 nM (pChEMBL 4)
Descriptors: MW 432.55, ALogP 3.35, HBA 6, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): O=C(c1ccc2c3c(cccc13)CC2)N1CCOCC1
InChIKey: ZTSRKRWRNBHAIF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 267.33, ALogP 2.41, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCc2ccccc2)CC1
InChIKey: JAHUGEFXLYRIDW-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 322.43, ALogP 2.22, HBA 4, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): COCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: GHYSLQZQBXIQIL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.54, ALogP 2.28, HBA 8, HBD 0, PSA 74.29, QED 0.39
Compound (SMILES): COc1ccc(/C=C/C(=O)NCC2COc3ccccc3O2)c(OC)c1
InChIKey: ZFUHDXADQFXDNZ-CSKARUKUSA-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 355.39, ALogP 2.67, HBA 5, HBD 1, PSA 66.02, QED 0.81
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc2)cc1
InChIKey: JCWNJLXTQGNHIX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.59, ALogP 5.73, HBA 4, HBD 1, PSA 75.71, QED 0.33
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)C1CCCN(S(=O)(=O)c2c[nH]cn2)C1
InChIKey: UTZQIIKHTPYWFY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 402.4, ALogP 2.47, HBA 4, HBD 2, PSA 95.16, QED 0.82
Compound (SMILES): CCc1c(C(C)O)oc2ccc3c(C)cc(=O)oc3c12
InChIKey: DOWHMLVFWNWAJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 272.3, ALogP 3.46, HBA 4, HBD 1, PSA 63.58, QED 0.73
Compound (SMILES): O=C1COc2ccc(C(=O)COC(=O)c3ccc4ccccc4n3)cc2N1
InChIKey: AMCLBCOZFCBJBM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.34, ALogP 2.61, HBA 6, HBD 1, PSA 94.59, QED 0.57
Compound (SMILES): Oc1ccc(-c2csc(-c3cccnc3)n2)c(O)c1
InChIKey: XTEVLIJRVYOWOQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.31, ALogP 3.28, HBA 5, HBD 2, PSA 66.24, QED 0.75
Compound (SMILES): CCn1c(C)nc2cc(C(=O)OC(C(F)(F)C(F)F)C(F)(F)C(F)F)ccc21
InChIKey: NAFPTYUFWLVVOI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 418.28, ALogP 4.69, HBA 4, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): COc1cc(S(=O)(=O)N(Cc2ccco2)C2CCCC2)ccc1-n1cnnn1
InChIKey: KNUQFSPQPIIPAL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 403.46, ALogP 2.4, HBA 8, HBD 0, PSA 103.35, QED 0.6
Compound (SMILES): O=C(C1CCC(CNc2nc(S)nc3ccccc23)CC1)N1CCN(c2ccccn2)CC1
InChIKey: JKXLDHSBXMIWQR-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 462.62, ALogP 3.88, HBA 7, HBD 2, PSA 74.25, QED 0.44
Compound (SMILES): CC1(C(=O)OCC(=O)c2c[nH]c3ccccc23)CC1(Cl)Cl
InChIKey: IAVBPKWBUSHGKR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.18, ALogP 3.48, HBA 3, HBD 1, PSA 59.16, QED 0.53
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)nc1C
InChIKey: VKSFRIONULLSQV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.55, ALogP 3.67, HBA 10, HBD 1, PSA 111.89, QED 0.33
Compound (SMILES): COc1ccc(CNc2ccnc(-c3ccccc3Cl)n2)c(OC)c1
InChIKey: XWNLYOCFWNAFLE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.83, ALogP 4.43, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2ccc(-c3n(-c4ccccn4)c4ccccc4[n+]3-c3ccccn3)cc2)cc1
InChIKey: LKNMQEPKFAUCGC-UHFFFAOYSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.52, ALogP 6.03, HBA 3, HBD 0, PSA 34.59, QED 0.32
Compound (SMILES): CCOC(=O)CSC(=S)NC(=O)c1ccc(OC)cc1
InChIKey: AMBPPLKSALWPDA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 313.4, ALogP 2.01, HBA 6, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): NC1=C(c2nc3ccccc3s2)C(=O)CN1C1CCCCC1
InChIKey: ZKFARNQRVNQGBF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.43, ALogP 3.14, HBA 5, HBD 1, PSA 59.22, QED 0.93
Compound (SMILES): O=C(CCCc1ccccc1)Nc1ccccc1[N+](=O)[O-]
InChIKey: WVTBNVXPYAZZIR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 284.31, ALogP 3.56, HBA 3, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): CCc1c2c(nc3c(C(C)C)cccc13)-c1cccc(=O)n1C2
InChIKey: GEQSMEUEHLESOW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.39, ALogP 4.11, HBA 3, HBD 0, PSA 34.89, QED 0.56