lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)c1
InChIKey: DLPZOOSOWNYQGJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.41, ALogP 4.85, HBA 5, HBD 1, PSA 77.25, QED 0.54
Compound (SMILES): CC(C)OC(=O)CCCN1C(=O)c2ccc(N)cc2C1=O
InChIKey: OZJQBAQHELNEBY-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.32, ALogP 1.6, HBA 5, HBD 1, PSA 89.7, QED 0.51
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)C(c2ccc[nH]2)C2CCCC=C12
InChIKey: MUDRVGIGKNSODE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.34, ALogP 2.61, HBA 4, HBD 2, PSA 113.18, QED 0.83
Compound (SMILES): CCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1
InChIKey: WYMPXWBKIMANQJ-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)]
Measurement: IC50 = 1976 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.42, ALogP 4.99, HBA 5, HBD 1, PSA 83.21, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NNS(=O)(=O)c2ccccc2)cc1
InChIKey: CFBLQGYTXNKODL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.44, ALogP 1.49, HBA 4, HBD 3, PSA 87.3, QED 0.58
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: IBGUAUZZMLDYFF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 440.52, ALogP 3.43, HBA 4, HBD 2, PSA 103.78, QED 0.69
Compound (SMILES): Sc1nc2ccc(Cl)cc2s1
InChIKey: CLHLOHAQAADLRA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 201.7, ALogP 3.24, HBA 3, HBD 1, PSA 12.89, QED 0.65
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3cccc(C)c3)n2)cc1OC
InChIKey: OXIUUAPQNJSCOB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 499.6, ALogP 5.53, HBA 9, HBD 0, PSA 88.09, QED 0.24
Compound (SMILES): O=CN(/C=C1\Sc2ccccc2C1=O)Cc1ccccc1
InChIKey: CIFWOGZODTYLBU-WJDWOHSUSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 295.36, ALogP 3.48, HBA 3, HBD 0, PSA 37.38, QED 0.64
Compound (SMILES): Cc1ccc(Nc2nc(COC(=O)C3CC3)cs2)cc1
InChIKey: JQGKEFRCYOJVPS-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 288.37, ALogP 3.65, HBA 5, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): COc1cccc(Nc2nc(-c3sc(NC(=O)c4ccco4)nc3C)cs2)c1
InChIKey: MLLKTOICHBSFMD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.5, ALogP 5.17, HBA 8, HBD 2, PSA 89.28, QED 0.45
Compound (SMILES): COc1ccc(-c2nnc(SC(=O)N3c4ccccc4Sc4ccccc43)o2)cc1
InChIKey: HEMKJQZGSZRNBB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.51, ALogP 6.26, HBA 7, HBD 0, PSA 68.46, QED 0.35
Compound (SMILES): Cc1cccc(NC(S)=Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: RIGZALWJVHTLOB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.24, ALogP 5.33, HBA 1, HBD 2, PSA 24.39, QED 0.44
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)C(C(=O)NC(C)(C)C)c3cccs3)n2)o1
InChIKey: OZLLQNYPEWLMHE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.57, ALogP 3.58, HBA 9, HBD 1, PSA 119.29, QED 0.41
Compound (SMILES): CN1Cc2c(N3CCOCC3)nc3sc(C(=O)c4ccc(Br)cc4)c(N)c3c2CC1(C)C
InChIKey: UGNNMDXWWRPWRF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 515.48, ALogP 4.48, HBA 7, HBD 1, PSA 71.69, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)ON=C1CCCC1
InChIKey: XNARUPPBFLWGSI-UHFFFAOYSA-N
Target: Large ribosomal subunit protein eL19A (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P0CX82
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically RPL19A based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488814, AID488818]
Measurement: EC50 = 10810 nM (pChEMBL 4.96999979019165)
Descriptors: MW 252.7, ALogP 3.82, HBA 3, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): O=C1N(c2ccccc2)C[C@@H]2C[C@@H](c3cccs3)N3CCC[C@@]123
InChIKey: LGMVNSAHYMEUSO-QOKNQOGYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.45, ALogP 3.69, HBA 3, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CC(C)(C)OC2
InChIKey: SCBBTMQMSFJAIK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.48, ALogP 2.05, HBA 7, HBD 1, PSA 77.1, QED 0.79
Compound (SMILES): CCCCCn1c(CN2CCCCC2CC)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: FUVFXEPSEJYQLP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.52, ALogP 2.39, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(-n3cccn3)n2)c1
InChIKey: BUYUUUOBQAZMNI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 320.27, ALogP 3.36, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): CCCc1ccc(-c2c(C)sc(N)c2C#N)cc1
InChIKey: RBANQTNMICYSAA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 256.37, ALogP 4.13, HBA 3, HBD 1, PSA 49.81, QED 0.9
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccc(C)cc2)n1Cc1ccco1
InChIKey: ACZVFGLWHWHMHB-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 478.57, ALogP 4.85, HBA 8, HBD 1, PSA 91.41, QED 0.33
Compound (SMILES): O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C/NNC(=O)c1ccccc1O
InChIKey: JQHGGNXOYQQDBA-NTCAYCPXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.39, ALogP 0.83, HBA 6, HBD 4, PSA 127.84, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)OCc1cc(-c2ccc(Cl)cc2)on1
InChIKey: IPCFIQPBQANGGF-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 328.76, ALogP 4.74, HBA 4, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): CCc1ccc2nc(SCC(=O)N(CC)CC)c(C#N)cc2c1
InChIKey: XUSQAHSCPIIXTC-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 327.45, ALogP 3.63, HBA 4, HBD 0, PSA 56.99, QED 0.76
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CN(C)S(=O)(=O)c4ccccc4)cc3)sc2c1
InChIKey: USIIXUGWMBMWGP-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 451.57, ALogP 4.53, HBA 5, HBD 1, PSA 79.37, QED 0.47
Compound (SMILES): COc1cc(OC)cc(-c2nnc(Sc3ccc(C=O)cc3[N+](=O)[O-])o2)c1
InChIKey: ANYAVENELUNNSE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.37, ALogP 3.63, HBA 9, HBD 0, PSA 117.59, QED 0.34
Compound (SMILES): S=C(NCCC1=CCCCC1)Nc1ccccc1
InChIKey: FNANSWWPDQNWLD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.41, ALogP 3.86, HBA 1, HBD 2, PSA 24.06, QED 0.63
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)C(C(=O)NC3CCCC3)c3ccncc3)n2)o1
InChIKey: DMQSOUZOACCKLY-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 499.58, ALogP 3.47, HBA 8, HBD 1, PSA 119.04, QED 0.37
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)c[nH]1
InChIKey: PLMBPRNPVNHZRQ-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 224.72, ALogP 3.45, HBA 2, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): COc1ccc(CCN2C(=O)c3cccc4c(C(=O)N5CCCCC5)ccc(c34)C2=O)cc1OC
InChIKey: MRWOGWMLFAQLHW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 472.54, ALogP 4.32, HBA 5, HBD 0, PSA 76.15, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3)c3ccccc32)c(OC)c1
InChIKey: GRAHFHBDNQKUIY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.54, ALogP 4.27, HBA 6, HBD 1, PSA 86.63, QED 0.42
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCC1)c1ccc(Br)cc1
InChIKey: ZDQRVLUTSAQGKQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.28, ALogP 4.69, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): Brc1ccc2c(c1)CNc1c(ncnc1N1CCOCC1)O2
InChIKey: HCUSXUPJNXCNJY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.22, ALogP 2.79, HBA 6, HBD 1, PSA 59.51, QED 0.84
Compound (SMILES): Cc1cccc(Oc2cc(NC(=O)c3ccccc3)cc([N+](=O)[O-])c2)c1
InChIKey: XTHCAVSROMSUQZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 348.36, ALogP 4.95, HBA 4, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIKey: KVOWJCJQHBKKLH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 548.39, ALogP 4.4, HBA 6, HBD 0, PSA 92.95, QED 0.34
Compound (SMILES): COCC(=O)N(Cc1cc2cc(OC)ccc2nc1O)c1ccccc1OC
InChIKey: KCXPKQKLBBJLDC-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 382.42, ALogP 3.14, HBA 6, HBD 1, PSA 81.12, QED 0.68
Compound (SMILES): Cc1ccc(N(Cc2ccco2)C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1
InChIKey: XMVKAEUBBOWCNE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.48, ALogP 5.33, HBA 5, HBD 0, PSA 79.83, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)OCc1cc(=O)n2c(n1)sc1ccccc12
InChIKey: ZWTGATAQEOJGCE-QFIPXVFZSA-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 449.53, ALogP 3.34, HBA 7, HBD 1, PSA 89.77, QED 0.44
Compound (SMILES): Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)Nc1ccccc1Cl
InChIKey: ABUWUMNJQJZXFY-VAWYXSNFSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.89, ALogP 5.01, HBA 4, HBD 2, PSA 71.09, QED 0.59
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc32)Cc2ccco2)cc1
InChIKey: OCVIHMNQSNUJLU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.52, ALogP 3.46, HBA 5, HBD 0, PSA 80.06, QED 0.54
Compound (SMILES): O=C1CCNc2cc3ccccc3cc21
InChIKey: AIBRSQPCCIXKIF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 197.24, ALogP 2.84, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): CC(C)CC1NC(=S)N(C2CCCCC2)C1=O
InChIKey: RUWFIANDFXFZQA-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 254.4, ALogP 2.45, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CC1CCCCN1C(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21
InChIKey: DDFKIBRAGFANTI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.42, ALogP 3.87, HBA 4, HBD 0, PSA 55.45, QED 0.67
Compound (SMILES): CCCCc1nc2ccccc2c(NC(=O)CN(CC)CC)c1CCC.O=C(O)C(=O)O
InChIKey: YAPWNZMIUAYVFT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.53, ALogP 4.81, HBA 3, HBD 1, PSA 45.23, QED 0.67
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(-c2ccccc2)cc1
InChIKey: GJBVPIKEEOVRTK-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 408.38, ALogP 5.21, HBA 4, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): Cc1ccnc(N2C(=O)c3ccccc3C2O)c1
InChIKey: NEKYOTRRQORTES-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 240.26, ALogP 2.04, HBA 3, HBD 1, PSA 53.43, QED 0.83
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c(F)cc2c1=O
InChIKey: OQMLZHABXASMDX-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 529.55, ALogP 2.46, HBA 8, HBD 1, PSA 118.38, QED 0.54
Compound (SMILES): O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(Br)o1
InChIKey: KCMZXFSMDWJEGA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.21, ALogP 4.87, HBA 5, HBD 0, PSA 65.22, QED 0.37
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)N1CCCCCC1
InChIKey: ONQVKAPKFWAXET-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 = 69400 nM (pChEMBL 4.159999847412109)
Descriptors: MW 317.41, ALogP 3.23, HBA 5, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIKey: YPSHUGXUGWKYQI-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 426.33, ALogP 4.34, HBA 5, HBD 0, PSA 66.69, QED 0.4
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6COC(=O)C6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: ZTFGOPUOTATSAL-CFVDWFIMSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 586.68, ALogP -1.44, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)C1SC(Nc2ccccc2)=C(c2nc3ccccc3s2)C1=N
InChIKey: LWYDPGRQTYLOHQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.04, ALogP 6.81, HBA 6, HBD 3, PSA 77.87, QED 0.29
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCN(C(=O)c3cc4oc(C)cc4n3Cc3c(F)cccc3Cl)CC2)CC1
InChIKey: CTBPMGZIZCMXLU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 573.07, ALogP 4.97, HBA 6, HBD 1, PSA 97.02, QED 0.45
Compound (SMILES): COCCn1c(C)cc(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c1C
InChIKey: BRCFZLHPGDQFNJ-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  5552 nM (pChEMBL 5.25600004196167)
Descriptors: MW 347.37, ALogP 2.62, HBA 7, HBD 0, PSA 96.49, QED 0.41
Compound (SMILES): CC(C)c1c(Cl)c(O)c(-c2ccccc2)c(=O)n1-c1ccc(F)cc1
InChIKey: UEACYNBCJMLKEX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.81, ALogP 5.13, HBA 3, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): COCCNC(=O)c1snc2ccc(Cl)cc12
InChIKey: VQSAXVSEVWYFRS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.74, ALogP 2.33, HBA 4, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): CCOc1ccccc1Oc1coc2cc(OC(=O)c3ccco3)ccc2c1=O
InChIKey: ARKIIDCJFUSGPQ-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 392.36, ALogP 4.8, HBA 7, HBD 0, PSA 88.11, QED 0.34
Compound (SMILES): Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1
InChIKey: DVBSBXBABNLMIS-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 34120 nM (pChEMBL 4.46999979019165)
Descriptors: MW 266.77, ALogP 1.88, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Cc1ccc(C2OC3=C(C(=O)CC(C)(C)C3)C(N)=C2C#N)o1
InChIKey: UFIGLUNGMFLBAE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.34, ALogP 3.04, HBA 5, HBD 1, PSA 89.25, QED 0.86
Compound (SMILES): O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccccc1[N+](=O)[O-]
InChIKey: YKPBKFSPTSXQKK-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 385.36, ALogP 2.85, HBA 9, HBD 0, PSA 125.43, QED 0.21
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1sccc1SCc1cccc(C(F)(F)F)c1
InChIKey: DZAYTJFRVLLLHV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.45, ALogP 6.45, HBA 3, HBD 1, PSA 29.1, QED 0.39
Compound (SMILES): Cn1cc(C(=O)c2ccc(Cl)cc2)cc1-c1nc2ccccc2n1C
InChIKey: LKCLDBWNAGGALM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.82, ALogP 4.46, HBA 4, HBD 0, PSA 39.82, QED 0.51
Compound (SMILES): CCCCSc1nc(O)c(C(=O)OCC)cc1C#N
InChIKey: FJBIVLWGQIEJOO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.35, ALogP 2.73, HBA 6, HBD 1, PSA 83.21, QED 0.49
Compound (SMILES): CCCCCCc1cc2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)oc2cc1O
InChIKey: YKENATCGIDPECY-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 404.46, ALogP 4.59, HBA 5, HBD 1, PSA 84.58, QED 0.35
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccco2)c(-c2ccco2)n1
InChIKey: AJZYCLUWDCVNLC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 406.47, ALogP 4.74, HBA 7, HBD 1, PSA 94.05, QED 0.46
Compound (SMILES): Cc1ccc(Cn2nc(C)c(NC(=O)c3noc4c3CCCCC4)c2C)cc1
InChIKey: BMWNRJRZMDCIDF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.48, ALogP 4.37, HBA 5, HBD 1, PSA 72.95, QED 0.68
Compound (SMILES): c1ccc2c(c1)ncn2Cc1nnc2sc(-c3ccncc3)nn12
InChIKey: CNZMAAGKRYLVED-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 333.38, ALogP 2.65, HBA 8, HBD 0, PSA 73.79, QED 0.51
Compound (SMILES): c1ccc2c(CNc3ccc(CNc4nc[nH]n4)cc3)cccc2c1
InChIKey: VEROXRHTGXSPLU-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 329.41, ALogP 4.18, HBA 4, HBD 3, PSA 65.63, QED 0.5
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CNC4CC4)cc3)sc2c1.O=C(O)C(=O)O
InChIKey: XVTZWEYZBZDXDX-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 337.45, ALogP 3.96, HBA 4, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): Cc1nc(/C=C/c2ccccc2)nc(O)c1-c1ccccc1
InChIKey: CEENWMACEMUHQH-OUKQBFOZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.35, ALogP 4.33, HBA 3, HBD 1, PSA 46.01, QED 0.78
Compound (SMILES): Cn1c(-c2c(N)n(CCc3ccccc3)c3nc4ccccc4nc23)nc2ccccc21
InChIKey: WQIMUBLPKIDRQM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 418.5, ALogP 4.96, HBA 6, HBD 1, PSA 74.55, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C)c1
InChIKey: XPUBTMXZZANGEZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 508.38, ALogP 5.35, HBA 5, HBD 1, PSA 109.62, QED 0.34
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(C)nc4ccccc4c3o2)c(OC)c1
InChIKey: LHZIGNUPBFCUEJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.41, ALogP 4.24, HBA 5, HBD 1, PSA 73.59, QED 0.56
Compound (SMILES): N=C(N)Nc1nc(CCN2C(=O)c3ccccc3C2=O)cs1
InChIKey: CFFKDDLABFMJTH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.36, ALogP 1.29, HBA 5, HBD 3, PSA 112.17, QED 0.45
Compound (SMILES): Cc1cccc(C(=O)NCCc2nnc(S)n2C)c1
InChIKey: WUPMVGNHKXZWHA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.37, ALogP 1.38, HBA 5, HBD 2, PSA 59.81, QED 0.83
Compound (SMILES): Cc1ccc(C)c(OCCn2cc(/C=C(\C#N)C(=O)NCC3CCCO3)c3ccccc32)c1
InChIKey: KIWJGDMDRPTPRV-RCCKNPSSSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 443.55, ALogP 4.54, HBA 5, HBD 1, PSA 76.28, QED 0.41
Compound (SMILES): CCOc1cc(-c2cc(-c3ccc(N)cc3)nc(N)c2C#N)ccc1O
InChIKey: IMNCAAKVONXCMJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.39, ALogP 3.56, HBA 6, HBD 3, PSA 118.18, QED 0.62
Compound (SMILES): CCOC(=O)/C(=C/C=C1\Sc2cc(OCC)c(OCC)cc2N1CC)C(C)=O
InChIKey: HGCWNMWVPWSWCL-MBOPZJHMSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 405.52, ALogP 4.34, HBA 7, HBD 0, PSA 65.07, QED 0.26
Compound (SMILES): NC(=O)c1ccccc1NC(=O)/C=C/c1c(Cl)cccc1Cl
InChIKey: RKPDMZPXIYYKGR-CMDGGOBGSA-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 335.19, ALogP 3.74, HBA 2, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): CNC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)o1
InChIKey: QGIOMYWMHLGASD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.52, ALogP 3.21, HBA 7, HBD 2, PSA 93.62, QED 0.69
Compound (SMILES): CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1cccc(Cl)c1
InChIKey: SFCHZMLCEOMTIH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.92, ALogP 4.8, HBA 4, HBD 2, PSA 78.45, QED 0.53
Compound (SMILES): Cc1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1
InChIKey: MDFGBLBCMOXAMG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.39, ALogP 4.6, HBA 5, HBD 0, PSA 56.74, QED 0.48
Compound (SMILES): Cc1oc2c(c1C(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)CCCC2
InChIKey: VTJPKQGGFNETLG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.42, ALogP 3.37, HBA 3, HBD 3, PSA 95.33, QED 0.65
Compound (SMILES): Cc1ncc(N=Nc2ccccc2Cl)c(-c2ccccc2)n1
InChIKey: IUYSGWIAVDUSDX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.77, ALogP 5.52, HBA 4, HBD 0, PSA 50.5, QED 0.6
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)n1
InChIKey: SHCQXJYZKJDEEE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.42, ALogP 3.8, HBA 7, HBD 1, PSA 102.95, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)NCc2cccnc2)cc1
InChIKey: HNYCCESECVPULJ-OYKKKHCWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 506.39, ALogP 6.04, HBA 4, HBD 2, PSA 84.23, QED 0.3
Compound (SMILES): CC(C)CC(COCc1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CCC1=O
InChIKey: CLEUGETVQSSVBO-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 511.88, ALogP 5.95, HBA 3, HBD 0, PSA 49.85, QED 0.44