lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC1OCCc2ccccc21)c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIKey: KDPPNQHXZAHBAB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.35, ALogP 4.75, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): CCOc1cc(/C=C2\N=C3CCCCCN3C2=O)ccc1O
InChIKey: CQDFIJDPEVAZDP-RAXLEYEMSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.36, ALogP 2.95, HBA 4, HBD 1, PSA 62.13, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Cn2c(C(=O)/C=C/c3ccccc3)nc3ccccc32)cc1
InChIKey: AVRWJSHUUIQGJM-LFIBNONCSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 396.45, ALogP 4.82, HBA 5, HBD 0, PSA 61.19, QED 0.33
Compound (SMILES): Clc1ccc(-c2nc(N3CCCCC3)nc3ccccc23)cc1
InChIKey: YWWJFCDEPLSNQJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.83, ALogP 4.94, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): Cc1cc(N2C3CCC2CC(O)(c2ccc(F)cc2)C3)nc(-c2ccccc2)n1
InChIKey: YUBRFLQVVGZLGE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.47, ALogP 4.61, HBA 4, HBD 1, PSA 49.25, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCC(C)C)CC2)cc1
InChIKey: ACNNCOGMOHSNFV-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 396.55, ALogP 2.94, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnc(-c2cnccn2)n1CC
InChIKey: ORTNJDJWRLSLQW-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 384.47, ALogP 2.88, HBA 8, HBD 1, PSA 94.82, QED 0.6
Compound (SMILES): C=CCSc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1
InChIKey: KBECLAABBFQIAI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.45, ALogP 4.84, HBA 5, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): Cc1ccc(CN=C(S)NC2CCCCC2)cc1
InChIKey: HYAVOECSBHXBNB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 262.42, ALogP 3.7, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)nc(NCc3cccnc3)n2)cc1
InChIKey: FHOQXIXVIMXNML-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 326.35, ALogP 4.4, HBA 4, HBD 1, PSA 50.7, QED 0.75
Compound (SMILES): Cc1nn(-c2ccccc2)c(N)c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: YXPSKDWPGKXZED-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 326.38, ALogP 3.82, HBA 6, HBD 1, PSA 86.98, QED 0.58
Compound (SMILES): CCCN1C(=O)/C(=C\C=C2\N(CC)c3ccccc3C2(C)C)SC1=S
InChIKey: XHJPGKJKEHAANQ-MAEUFBSDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 372.56, ALogP 4.84, HBA 4, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cccn3-c3ccc(Cl)cc3)C2=O)c1
InChIKey: GRSJGSCGJJWSBD-DEDYPNTBSA-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 419.87, ALogP 4.41, HBA 4, HBD 1, PSA 71.41, QED 0.5
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccc(COc4cccc(Cl)c4Cl)o3)C2SC1
InChIKey: DIEHFKDYXISRFK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 541.37, ALogP 3.08, HBA 8, HBD 2, PSA 135.38, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(C)cc2)SCC3)c(OC)c1
InChIKey: ZRLUXUMSTODBNH-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 469.59, ALogP 3.94, HBA 8, HBD 1, PSA 82.45, QED 0.41
Compound (SMILES): O=C(Nc1cc(Sc2nc3ccccc3s2)cc([N+](=O)[O-])c1)c1ccccc1
InChIKey: MMHGYEPZAXAWCK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.48, ALogP 5.61, HBA 6, HBD 1, PSA 85.13, QED 0.34
Compound (SMILES): Cc1ccc(C2=C(O)C(=O)c3ccccc3C2=O)cc1
InChIKey: ZHCVDOMFBJLVSX-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 264.28, ALogP 3.34, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(c2ccc(C#N)cc2)c2nnnn2C2CCCC2)CC1
InChIKey: NNBHCZXOHFSMTR-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 462, ALogP 4.53, HBA 7, HBD 0, PSA 73.87, QED 0.56
Compound (SMILES): Cn1c(=O)c(C(=S)NC(=O)C2CC2)c(N)n(Cc2ccccc2)c1=O
InChIKey: YTSHLWWOTXTPTK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 358.42, ALogP 0.38, HBA 7, HBD 2, PSA 99.12, QED 0.77
Compound (SMILES): CCOC(=O)c1snc2c(O)ncnc12
InChIKey: WZNXAPOURYLMKA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.23, ALogP 0.97, HBA 7, HBD 1, PSA 85.2, QED 0.77
Compound (SMILES): CC1CCc2sc(NC(=S)NC(=O)c3ccccc3)c(C#N)c2C1
InChIKey: ZIDKAOZWFJKVMK-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 355.49, ALogP 3.87, HBA 4, HBD 2, PSA 64.92, QED 0.8
Compound (SMILES): CCc1cccc(C)c1N=C(S)N(CCCN1CCOCC1)Cc1cccnc1
InChIKey: FYONLNKVFXHMLR-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 412.6, ALogP 4.09, HBA 4, HBD 1, PSA 40.96, QED 0.4
Compound (SMILES): CCOc1ccc(NC2=NCC(=O)N2Cc2cccs2)cc1.Cl
InChIKey: KGIHOMVRQUMXPQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.4, ALogP 2.96, HBA 5, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): Cc1nn(Cc2cccc(C(=O)Nc3ccn(Cc4ccccc4)n3)c2)c(C)c1[N+](=O)[O-]
InChIKey: QUAJVBKUTJTDBP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.47, ALogP 3.95, HBA 7, HBD 1, PSA 107.88, QED 0.35
Compound (SMILES): OC1CCN(c2c3c(nc4cc(-c5cccc(F)c5)nn24)CCCC3)CC1
InChIKey: MFHFAEQCROVPAH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.44, ALogP 3.38, HBA 5, HBD 1, PSA 53.66, QED 0.76
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)c1
InChIKey: KCCIIGCUVIQQJL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 497.34, ALogP 5.05, HBA 7, HBD 1, PSA 95.34, QED 0.36
Compound (SMILES): Fc1ccc(-c2csc(/C=C/c3ccc4c(c3)OCO4)n2)cc1
InChIKey: VTPIBJKJYBAMJY-KRXBUXKQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.36, ALogP 4.85, HBA 4, HBD 0, PSA 31.35, QED 0.69
Compound (SMILES): N#Cc1ncc(-c2ccc3c(c2)OCCOCCOCCOCCOCCO3)nc1C#N
InChIKey: JBXVXHBWBMJGIP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 440.46, ALogP 1.72, HBA 10, HBD 0, PSA 128.74, QED 0.65
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: GQJVWWHRTDUBRI-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 14219 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.41, ALogP 5.95, HBA 3, HBD 2, PSA 58.95, QED 0.61
Compound (SMILES): Cc1cc2ncn(-c3ncccc3[N+](=O)[O-])c2cc1C
InChIKey: SYAZIZZKDVDICF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 268.28, ALogP 2.95, HBA 5, HBD 0, PSA 73.85, QED 0.53
Compound (SMILES): Cc1c(C#N)c(=O)oc2ccc3ccccc3c12
InChIKey: RGRGPGCLFUBENQ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 235.24, ALogP 3.13, HBA 3, HBD 0, PSA 54, QED 0.44
Compound (SMILES): c1ccc(C2Nc3ccccc3Oc3ccccc32)cc1
InChIKey: TZWWBMJXJLCSNR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.34, ALogP 4.99, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): Cc1ccc2cc(-c3noc(C(C)(C)C)n3)c(O)nc2c1
InChIKey: HYQVRKGPKNLMCR-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 283.33, ALogP 3.6, HBA 5, HBD 1, PSA 72.04, QED 0.74
Compound (SMILES): Cc1cccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C
InChIKey: XGVQHNUPYYISQD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.38, ALogP 3.68, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): CCC(=O)c1ccc(OCc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIKey: ZENCPPXDDPRLDV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.41, ALogP 5.09, HBA 3, HBD 0, PSA 43.37, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(/C=C/c2cc(C(F)(F)F)nc(O)n2)c1
InChIKey: MJQNHKBQLBCQNA-OWOJBTEDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.66, ALogP 3.93, HBA 5, HBD 1, PSA 89.15, QED 0.67
Compound (SMILES): FC(F)Oc1ccc(C2NC(c3ccccc3)=NO2)cc1
InChIKey: FGZAYHRZHRTSNV-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 80600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 290.27, ALogP 3.27, HBA 4, HBD 1, PSA 42.85, QED 0.94
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN(CC)CC)sc2c1CCC2
InChIKey: DDAPRYGZQUYYOW-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 324.45, ALogP 2.69, HBA 5, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCc5ccccc54)C3=O)c2C)cc1
InChIKey: HVLVNGHHSWSGQI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 443.5, ALogP 3.68, HBA 5, HBD 1, PSA 80.64, QED 0.48
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc(-c2cccs2)o1
InChIKey: NPNIQWMLBIVYRF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.47, ALogP 3.68, HBA 6, HBD 0, PSA 59.23, QED 0.78
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2Cl)CC1
InChIKey: BJRMIBIDQJDYPM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 471.95, ALogP 3.77, HBA 6, HBD 1, PSA 99.03, QED 0.53
Compound (SMILES): CCCCC(CC)C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: JQDKAJXLSPUJLB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.44, ALogP 5.59, HBA 2, HBD 2, PSA 41.13, QED 0.67
Compound (SMILES): COc1ccccc1NC1=C(Cl)C(=O)N(C2CCCCC2)C1=O
InChIKey: FFQMMDYHFSGRDV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 334.8, ALogP 3.26, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1
InChIKey: FYXTXRVUAMTCLK-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.54, ALogP 2.68, HBA 7, HBD 1, PSA 105.67, QED 0.67
Compound (SMILES): Cc1cc(C)cc(NC(S)=Nc2ccccn2)c1
InChIKey: YNUKFHCQPMDEIC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 257.36, ALogP 3.73, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): CCc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: BDNBXHSBCIPHJM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.42, ALogP 3.15, HBA 4, HBD 2, PSA 59.59, QED 0.84
Compound (SMILES): S=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCCCCC1
InChIKey: LVEFSULZQJUCEF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.49, ALogP 5.49, HBA 2, HBD 2, PSA 33.29, QED 0.57
Compound (SMILES): O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: ZXXIMOHQGSAHOD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.49, ALogP 4.87, HBA 5, HBD 1, PSA 79.37, QED 0.47
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2sc3nc4c(C)cc(C)cc4cc3c2N)n1
InChIKey: ZUMKWIZVJPRXKR-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 440.55, ALogP 4.46, HBA 8, HBD 2, PSA 107.2, QED 0.44
Compound (SMILES): Sc1nc2ccccc2n2cccc12
InChIKey: LLDLDXIKXMDDTH-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  54016 nM (pChEMBL 4.267000198364258)
Descriptors: MW 200.27, ALogP 2.78, HBA 3, HBD 1, PSA 17.3, QED 0.55
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](CC(C)C)C(=O)O)nn3)c2)nn1.Cl
InChIKey: CCAKUYLYDWAMLH-PNHSAAKESA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 639.72, ALogP 3.36, HBA 11, HBD 3, PSA 173.15, QED 0.18
Compound (SMILES): Cc1ccccc1NC1=C(Cl)C(=O)N(C2CCCCC2)C1=O
InChIKey: KONUSDNJTXWEAG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.8, ALogP 3.56, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1
InChIKey: VGGZGAOSHSLDIF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.83, ALogP 3.97, HBA 3, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CC(C)n1c(=O)[nH][nH]c1=S
InChIKey: PHDLLTVRFGQCDQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 159.21, ALogP 0.81, HBA 3, HBD 2, PSA 53.58, QED 0.6
Compound (SMILES): COc1ccc(C2C3=C(OC(C)=O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: XEAXZULFNGQILB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.46, ALogP 2.65, HBA 8, HBD 0, PSA 91.89, QED 0.58
Compound (SMILES): COC(=O)c1cccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)c1
InChIKey: CWUMLSCAZHQBLU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.76, ALogP 1.13, HBA 6, HBD 0, PSA 76.15, QED 0.6
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1.[K+]
InChIKey: ZNPXSNRNPZJYHF-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 508.64, ALogP 4.12, HBA 5, HBD 3, PSA 107.61, QED 0.36
Compound (SMILES): c1ccc(COn2c(-c3ccccc3)nc3c2CCc2nonc2-3)cc1
InChIKey: MMBYOPSYOIRVGE-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 344.37, ALogP 3.33, HBA 6, HBD 0, PSA 65.97, QED 0.57
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2)o1)c1ccccc1
InChIKey: HVCWLOQZJOJWHR-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 326.38, ALogP 3.62, HBA 6, HBD 0, PSA 65.22, QED 0.49
Compound (SMILES): c1ccc(-c2nc(N3CCN(c4ccccc4)CC3)nc(-n3ccnc3)n2)cc1
InChIKey: KOGKLWVBRDGPOX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.46, ALogP 3.05, HBA 7, HBD 0, PSA 62.97, QED 0.54
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCC4CCCO4)c3)CC2)c(C)c1
InChIKey: YARXZEKQPRGWNI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.61, ALogP 3.62, HBA 7, HBD 1, PSA 105.02, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)c2c(NC(=O)CNCc3ccco3)sc3c2CCC3)cc1
InChIKey: LSUBQAIXBGUEQO-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 425.51, ALogP 3.82, HBA 6, HBD 3, PSA 92.6, QED 0.51
Compound (SMILES): CCn1c(COc2ccc(Cl)cc2)nnc1SC1CCc2ccccc2C1=O
InChIKey: KNRDFPKLWOKZGA-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 413.93, ALogP 4.82, HBA 6, HBD 0, PSA 57.01, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cn1
InChIKey: BSQYYACLPDUEJZ-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 409.47, ALogP 3.09, HBA 5, HBD 1, PSA 88.6, QED 0.7
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc(CNc4c(N5CCC(C)CC5)c(=O)c4=O)cc3)CC2)c1C
InChIKey: JCZNOEYBZITQAN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 500.64, ALogP 3.71, HBA 6, HBD 1, PSA 72.96, QED 0.52
Compound (SMILES): Cc1ccc2cc(CCNC(=O)C3CCCC3)c(O)nc2c1
InChIKey: AVPITAAJMPULDW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.39, ALogP 3.1, HBA 3, HBD 2, PSA 62.22, QED 0.91
Compound (SMILES): COc1cc(Cl)ccc1OCc1cc(C(=O)N[C@H]2CCCCNC2=O)no1
InChIKey: IVWOLVGYOCTFHY-ZDUSSCGKSA-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 393.83, ALogP 2.31, HBA 6, HBD 2, PSA 102.69, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(NCCOC)c([N+](=O)[O-])c1
InChIKey: YVBURBOSAMMNRR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 268.27, ALogP 1.83, HBA 6, HBD 1, PSA 90.7, QED 0.35
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2ccc(Br)o2)c1
InChIKey: MXWCTBXURBGUKM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.15, ALogP 3.04, HBA 4, HBD 2, PSA 75.32, QED 0.51
Compound (SMILES): O=C(c1nnc(O)c2ccccc12)N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: FNRDYAPVHPWWSZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.49, ALogP 3.86, HBA 5, HBD 1, PSA 69.56, QED 0.53
Compound (SMILES): COc1cccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)c1O
InChIKey: BCYOBRRMFNGTQC-LCYFTJDESA-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 389.21, ALogP 2.62, HBA 4, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): CCCCOc1c(Br)cc(/C=C2\N=C(C)OC2=O)cc1OCC
InChIKey: DUSGPTPISNMFNW-ZROIWOOFSA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 382.25, ALogP 4.34, HBA 5, HBD 0, PSA 57.12, QED 0.4
Compound (SMILES): CCn1ccc(C(=O)Nc2cccc(Cl)c2)n1
InChIKey: TVAXXOORGPHUNK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.7, ALogP 2.81, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(C(S)=Nc3cccc(F)c3)CC2)cc1
InChIKey: YMYPIZORVBBSDA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.41, ALogP 3.47, HBA 4, HBD 1, PSA 61.98, QED 0.3
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1csc2c1CCCC2
InChIKey: MJQOCJHPWFEGNY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 293.46, ALogP 3.83, HBA 5, HBD 1, PSA 30.71, QED 0.87
Compound (SMILES): Cc1cc(-c2nn3c(-c4ccccc4)nnc3s2)c2ccccc2n1
InChIKey: HIVZYJQJXQGHHV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 343.42, ALogP 4.38, HBA 6, HBD 0, PSA 55.97, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc3n2N=C(c2ccc(-c4ccccc4)cc2)CS3)[nH]n1
InChIKey: WNBWDSCHSRNJMX-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 372.46, ALogP 4, HBA 6, HBD 1, PSA 71.75, QED 0.59
Compound (SMILES): COc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1
InChIKey: CDSULVDGZLPBDY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.28, ALogP 1.57, HBA 5, HBD 1, PSA 86.8, QED 0.39
Compound (SMILES): COc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4c[nH]cn4)CC3)sc2c1
InChIKey: NQTBHWDHNMIPOP-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 421.5, ALogP 2.07, HBA 7, HBD 2, PSA 117.28, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)c2sc(SC)nc2N)cc1
InChIKey: JLAJOZJWUBPJDB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.39, ALogP 2.71, HBA 6, HBD 2, PSA 77.24, QED 0.85
Compound (SMILES): CCCC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: DRSCWSKFWPKNNR-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 281.32, ALogP 3.63, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): COc1cc2c(C(=O)N3CCN(C)CC3)c(C)n(C)c2cc1Br
InChIKey: NBJRVAKOVIFMNE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.29, ALogP 2.65, HBA 4, HBD 0, PSA 37.71, QED 0.8
Compound (SMILES): Brc1ccc(C2Nc3cccc4cccc(c34)N2)o1
InChIKey: PPNRSNNSFUFOCE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.17, ALogP 4.73, HBA 3, HBD 2, PSA 37.2, QED 0.68
Compound (SMILES): Cc1cc2cc3c(cc2nc1SCC(=O)Nc1nc(C)c(C)s1)OCO3
InChIKey: NIQDWRKNBVTASY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.49, ALogP 4.08, HBA 7, HBD 1, PSA 73.34, QED 0.68
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1
InChIKey: GUJFBGZQHDRTQI-KTKRTIGZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.18, ALogP 3.82, HBA 3, HBD 2, PSA 75.63, QED 0.79
Compound (SMILES): CN(Cc1ccccn1)Cc1nc(-c2ccc(Cl)cc2)no1
InChIKey: JMTYXHDTVKJJJB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.78, ALogP 3.42, HBA 5, HBD 0, PSA 55.05, QED 0.72
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NC(C)c1ccccc1
InChIKey: MVSPLLWBUITGNJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.56, ALogP 4.6, HBA 6, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCc2ccccc2-4)cc1
InChIKey: VDYNTXXHZMEDPD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 392.51, ALogP 4.88, HBA 5, HBD 1, PSA 47.02, QED 0.49
Compound (SMILES): Oc1ccc(Cl)c(Cl)c1Cl
InChIKey: HSQFVBWFPBKHEB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 197.45, ALogP 3.35, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CN(C)CCCNc1ccc(-c2cc(Nc3cccc(Cl)c3)ncn2)cn1
InChIKey: YDJIFKISSQNAIS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.9, ALogP 4.3, HBA 6, HBD 2, PSA 65.97, QED 0.57
Compound (SMILES): Cc1cc(C)c2nc(N=C(N)NC(=O)Nc3ccccc3)nc(C)c2c1
InChIKey: AWZMRBBDLOSDIT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.41, ALogP 3.32, HBA 4, HBD 3, PSA 105.29, QED 0.49