lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCOC(=O)Nc1cccn(Cc2c(Cl)cccc2Cl)c1=O
InChIKey: YRAVFLAENLHVOW-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 351.19, ALogP 3.39, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): COc1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1.O=C(O)C(=O)O
InChIKey: IDTCMWBCXVAFTG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 376.48, ALogP 2.21, HBA 5, HBD 0, PSA 59.08, QED 0.77
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(c2ccccn2)CC1
InChIKey: ZMNOFWQZGBGQQO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.5, ALogP 2.51, HBA 7, HBD 2, PSA 99.79, QED 0.55
Compound (SMILES): Cc1cccc(N/C=C/c2onc(C)c2[N+](=O)[O-])c1
InChIKey: ZCDZBHJMKUNNAN-VOTSOKGWSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.27, ALogP 3.28, HBA 5, HBD 1, PSA 81.2, QED 0.67
Compound (SMILES): C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O
InChIKey: UZLQOQCOPMPJIC-DJZRFWRSSA-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 384.44, ALogP 1.56, HBA 5, HBD 2, PSA 114.09, QED 0.75
Compound (SMILES): CSc1nc(N(C)C)nc(N2CC(=O)N(CCNS(=O)(=O)c3ccc(C)cc3)C2=N)n1
InChIKey: JPCWDFCBDNXYSS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 464.58, ALogP 0.53, HBA 9, HBD 2, PSA 135.48, QED 0.54
Compound (SMILES): CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccc4ccccc4c32)C(=O)C1
InChIKey: WLGTUZWSMZOTRK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 416.52, ALogP 5.53, HBA 4, HBD 0, PSA 60.44, QED 0.57
Compound (SMILES): Cc1cc(C(=O)CSc2nnnn2C)c(C)n1CCc1ccc(Cl)cc1
InChIKey: DGWSGQIEIMLSAY-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  84610 nM (pChEMBL 4.072999954223633)
Descriptors: MW 389.91, ALogP 3.5, HBA 7, HBD 0, PSA 65.6, QED 0.46
Compound (SMILES): CCN=C(S)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: CHQYIZFPXOODLW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.31, ALogP 3.17, HBA 5, HBD 3, PSA 116.24, QED 0.2
Compound (SMILES): Cc1ccc(C(=O)Nc2cnc3sc(C)nn3c2=O)cc1
InChIKey: MLXGFKLTQYTDMA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.34, ALogP 2.02, HBA 6, HBD 1, PSA 76.36, QED 0.79
Compound (SMILES): O=c1c(Cc2ccccc2)c([O-])[n+](-c2ccc(Cl)cc2)c2ccc(-c3ccccc3)nn12
InChIKey: IWBZPYCFDYYNCV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 439.9, ALogP 3.96, HBA 4, HBD 0, PSA 61.31, QED 0.4
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC(=O)NCc1ccco1
InChIKey: BLSBIOYCBOTEJA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.48, ALogP 3.3, HBA 8, HBD 2, PSA 115.19, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2cccc(F)c2)c2ccncc12
InChIKey: UBIKCGCGHYJMJW-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 3501.99 nM (pChEMBL 5.460000038146973)
Descriptors: MW 284.25, ALogP 4.07, HBA 4, HBD 0, PSA 65.26, QED 0.54
Compound (SMILES): Cc1oc2ccc(O)cc2c1C(=O)c1ccc(Cl)cc1
InChIKey: RQJUMXBPOLCXAH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.71, ALogP 4.33, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): CCn1nc(C(=O)OC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c2ccccc2c1=O
InChIKey: UIHGNJALPXKJRE-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 451.48, ALogP 4.68, HBA 6, HBD 1, PSA 94.05, QED 0.3
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1c2ccc(F)cc2CCC1C)CC3
InChIKey: NMWYUKDZXSYPCZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.49, ALogP 4.34, HBA 2, HBD 1, PSA 39.34, QED 0.71
Compound (SMILES): COc1cccc(-c2[nH]nc3c2CCC3)c1
InChIKey: SZINELHOCJUWLD-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 214.27, ALogP 2.57, HBA 2, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1
InChIKey: GSQVTBHRXITBEJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.31, ALogP 3.6, HBA 4, HBD 1, PSA 65.79, QED 0.82
Compound (SMILES): O=c1sc2ccccc2n1CCCOc1ccccc1
InChIKey: CCJQOTFFLVAEDM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.37, ALogP 3.53, HBA 4, HBD 0, PSA 31.23, QED 0.67
Compound (SMILES): O=C(O)Cn1cc(C(=S)N2CCOCC2)c2ccccc21
InChIKey: VXSMLGJAPNKOTK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.37, ALogP 1.73, HBA 4, HBD 1, PSA 54.7, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCCNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: XFDARTMTUUVUDH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.85, ALogP 4.44, HBA 5, HBD 2, PSA 101.34, QED 0.33
Compound (SMILES): C=CCN1C(=O)S/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)C1=O
InChIKey: BNSGMEWVMFPKAK-LCYFTJDESA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.38, ALogP 2.1, HBA 6, HBD 0, PSA 64.31, QED 0.64
Compound (SMILES): Cc1ccc2oc3nc(C)c(C(=O)Nc4cccc(C(F)(F)F)c4)cc3c(=O)c2c1
InChIKey: UKKKEUOSAONVFI-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 412.37, ALogP 5.23, HBA 4, HBD 1, PSA 72.2, QED 0.46
Compound (SMILES): Fc1ccc(-c2ccnc(S)n2)cc1
InChIKey: IKNROSDVLWITKJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 206.25, ALogP 2.57, HBA 3, HBD 1, PSA 25.78, QED 0.57
Compound (SMILES): CCOc1cc(Br)c(/C=C2/C(=O)N(C)C(=S)N2CC(=O)OC)cc1OC
InChIKey: SGHIPAGJNXLRIJ-SDQBBNPISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.32, ALogP 2.43, HBA 6, HBD 0, PSA 68.31, QED 0.38
Compound (SMILES): COc1ccc2c(c1)N(C)C(=O)CC(c1ccccc1)=N2
InChIKey: HIAPSGXVDOYTJH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.33, ALogP 3.18, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): O=C(COc1ccc(-n2cnnn2)cc1)NC(=O)NCc1ccccc1
InChIKey: IXQQRGSRPZKVJS-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 352.35, ALogP 1.07, HBA 7, HBD 2, PSA 111.03, QED 0.69
Compound (SMILES): CCOC(=O)CC1(c2ccccc2)CCOC(C)(C)C1
InChIKey: WUOSKYAFJQPRJX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.38, ALogP 3.47, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): CN(NS(=O)(=O)c1ccccc1)c1nc2ccccc2nc1C(F)(F)F
InChIKey: ODGXKGUZVOOMTL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.37, ALogP 2.98, HBA 5, HBD 1, PSA 75.19, QED 0.7
Compound (SMILES): Cn1cccc1/C=C1\SC(=S)N(Nc2ccccc2)C1=O
InChIKey: WRKONSSYQLLQHH-RAXLEYEMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 315.42, ALogP 3.25, HBA 5, HBD 1, PSA 37.27, QED 0.7
Compound (SMILES): CCCN1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2C(N)=O)C1.Cl
InChIKey: YNBKZISSVCWOHH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.57, ALogP 2.42, HBA 6, HBD 2, PSA 109.57, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2
InChIKey: KWNZYAUOWBBMJN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 245.3, ALogP 2.78, HBA 2, HBD 1, PSA 46.17, QED 0.78
Compound (SMILES): CC1CC(C)CN(CCCCOc2ccc([N+](=O)[O-])cc2)C1.O=C(O)C(=O)O
InChIKey: LVJJFBIHQXAXKK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 306.41, ALogP 3.73, HBA 4, HBD 0, PSA 55.61, QED 0.44
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnnn2CC)sc(C)c1C
InChIKey: UTGVEPAJOYFZGP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.47, ALogP 2.28, HBA 9, HBD 1, PSA 99, QED 0.59
Compound (SMILES): O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)OCc1ccccc1
InChIKey: PLKYPPSBOTYYFJ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 378.36, ALogP 2.46, HBA 7, HBD 0, PSA 79.01, QED 0.5
Compound (SMILES): Cc1nc2ccccc2nc(C)c1=NO
InChIKey: QDZRKMVGVOWFHT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 201.23, ALogP 1.54, HBA 4, HBD 1, PSA 58.37, QED 0.52
Compound (SMILES): COc1cccc(C2=NOC(C(=O)N3CCc4ccccc4C3)C2)c1
InChIKey: UEMXQRRIOPQXGL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 336.39, ALogP 2.77, HBA 4, HBD 0, PSA 51.13, QED 0.87
Compound (SMILES): CC(Nc1nc(N2CCCC2)nc2ccccc12)c1ccccc1
InChIKey: HKGJEZIGDHFJFL-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 318.42, ALogP 4.4, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): CCOc1ncccc1C(=O)OCc1ccc(C(=O)OC)o1
InChIKey: PGXHAGSSHCOIPG-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 305.29, ALogP 2.22, HBA 7, HBD 0, PSA 87.86, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCC4)cc2)cc1.[Br-]
InChIKey: DIIRTCWMAPWVAP-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 319.39, ALogP 2.37, HBA 4, HBD 0, PSA 51.66, QED 0.55
Compound (SMILES): Cc1cnc(NC(=O)c2cccs2)s1
InChIKey: JDJXKXFGRRAOOV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 224.31, ALogP 2.77, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COC(=O)C1=C(CSCc2ccccc2)NC(=O)NC1c1cc(C)ccc1C
InChIKey: OUUAVDWSBNWMED-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 396.51, ALogP 4.02, HBA 4, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): O=C(CCSc1ccccc1)NCC1CCCO1
InChIKey: CQEPCGIUCGIXDK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.38, ALogP 2.46, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NC2CCCCC2C)c(C)o1
InChIKey: NMLKCZZNLXQRTH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.53, ALogP 3.57, HBA 5, HBD 1, PSA 89.27, QED 0.79
Compound (SMILES): Cc1nn2c(nc1=O)NNC2(C)C(C)(C)C
InChIKey: OPJDYWWPWPJTKF-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 223.28, ALogP 0.6, HBA 6, HBD 2, PSA 71.84, QED 0.67
Compound (SMILES): COc1ccc(C2C=C(c3ccc(F)cc3)N=C(S)N2)cc1OC
InChIKey: DLXNITKIRBLZLU-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 344.41, ALogP 3.81, HBA 4, HBD 2, PSA 42.85, QED 0.83
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1
InChIKey: QHDUDRXTJXRQIL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.4, ALogP 3.12, HBA 5, HBD 1, PSA 92.78, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccccc1CN1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: CGNKPCLUWSNJCD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.44, ALogP 4.07, HBA 4, HBD 0, PSA 49.62, QED 0.51
Compound (SMILES): Oc1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12
InChIKey: AOGNHURBEDTPIZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.16, ALogP 3.98, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): Cc1ccccc1NC(=O)NCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: HSUFSGFLMQWPQR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.4, ALogP 1.92, HBA 3, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): CCCn1cc(CN2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)c(C)n1
InChIKey: CRUADGXOYXGWJF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.6, ALogP 2.14, HBA 6, HBD 0, PSA 53.84, QED 0.71
Compound (SMILES): CC1CCN(CCCNC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3F)o2)CC1
InChIKey: PGFBJYQNMVUHEY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 436.55, ALogP 3.39, HBA 5, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N(C)C)cc1
InChIKey: FXABUKJKSDEADC-FMIVXFBMSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 368.46, ALogP 1.36, HBA 5, HBD 0, PSA 83.99, QED 0.51
Compound (SMILES): NC(=O)c1ccc(N2CCN(c3ccc(O)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: FYSWNZWHUXXTNT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.36, ALogP 1.73, HBA 6, HBD 2, PSA 112.94, QED 0.65
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: LMBWEKSRXBXXNL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.95, ALogP 4.59, HBA 3, HBD 3, PSA 91.06, QED 0.38
Compound (SMILES): CCN(Cc1cc2ccccc2nc1O)C(=O)C(C)C
InChIKey: QXDSGGHQHNKDKJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 272.35, ALogP 2.94, HBA 3, HBD 1, PSA 53.43, QED 0.93
Compound (SMILES): Oc1nc2cc(NC(S)=NCCc3ccccc3)ccc2[nH]1
InChIKey: FGVJKFJYZJAFTE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 312.4, ALogP 3.21, HBA 3, HBD 4, PSA 73.3, QED 0.34
Compound (SMILES): NNc1nc2c(Cl)c(Cl)ccc2s1
InChIKey: RHSWSCIFRBRYRR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 234.11, ALogP 2.89, HBA 4, HBD 2, PSA 50.94, QED 0.59
Compound (SMILES): CCN1CCN(C2=CC3=CC(=C(C#N)C#N)CCC3CC2)CC1
InChIKey: SNLWWZFCBNHEJV-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54710 nM (pChEMBL 4.26200008392334)
Descriptors: MW 308.43, ALogP 2.98, HBA 4, HBD 0, PSA 54.06, QED 0.74
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccc(Cl)cc2)CC1
InChIKey: IPVPLIZVICKGIL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.85, ALogP 2.28, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): Cc1cc(N2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)n2ncnc2n1
InChIKey: PKOKVYHKIGONQL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.56, ALogP 2.61, HBA 7, HBD 0, PSA 69.87, QED 0.63
Compound (SMILES): O=C(O)C(=O)O.OC(CNCC(c1ccco1)N1CCCCC1)c1ccccc1
InChIKey: STUWCDWFWUEVKR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.43, ALogP 3.13, HBA 4, HBD 2, PSA 48.64, QED 0.82
Compound (SMILES): Cc1c(CCC(=O)NCCCn2ccnc2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12
InChIKey: LGMOXZRHWNJJJT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.52, ALogP 4.48, HBA 6, HBD 1, PSA 90.27, QED 0.34
Compound (SMILES): COC(=O)c1ccccc1NC(=O)COC(=O)CSCC(=O)N1CCOCC1
InChIKey: WJAVPRUMABWSPY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 410.45, ALogP 0.55, HBA 8, HBD 1, PSA 111.24, QED 0.62
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2OC)cc1
InChIKey: DESXZRKNIKQJEE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.5, ALogP 3.08, HBA 5, HBD 1, PSA 84.94, QED 0.57
Compound (SMILES): CC1(C)C(N(O)C(=O)Nc2ccccc2)N(c2cccc(Cl)c2)C(=O)N1O
InChIKey: VTKJTBJJZLMZLR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.83, ALogP 4, HBA 4, HBD 3, PSA 96.35, QED 0.54
Compound (SMILES): CC(C)NC(=O)C1CCN(C2CCN(Cc3c[nH]nc3-c3ccccc3)CC2)CC1
InChIKey: HZAVTJKYJMTYSF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 409.58, ALogP 3.28, HBA 4, HBD 2, PSA 64.26, QED 0.77
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(Cc4cccc(F)c4)cnc32)c1
InChIKey: VTBVUSWZWVYLOX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.34, ALogP 2.17, HBA 7, HBD 0, PSA 74.83, QED 0.56
Compound (SMILES): O=C(c1ccc(COc2ccc(Cl)cc2)cc1)N1CCCCC1
InChIKey: MKYIEDWSOMRMCG-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 10439.92 nM (pChEMBL 4.980000019073486)
Descriptors: MW 329.83, ALogP 4.55, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CC(C)CNC(=O)CCc1c[nH]c2ccccc12
InChIKey: KTXDXLHMXPCWEG-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 244.34, ALogP 2.87, HBA 1, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1
InChIKey: KZECXBUILGMOES-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.54, ALogP 3.64, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): COc1ccc2nc(NC(=O)CCNC(=O)c3ccccc3Cl)sc2c1
InChIKey: SKKYWAALJLNZAD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.86, ALogP 3.72, HBA 5, HBD 2, PSA 80.32, QED 0.67
Compound (SMILES): COc1ccc(Cn2cccc(NC(=O)Nc3ccc(C#N)cc3)c2=O)cc1
InChIKey: ZENMHPOTIGKQQQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.4, ALogP 3.42, HBA 5, HBD 2, PSA 96.15, QED 0.72
Compound (SMILES): Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc1n2CCCN1C1CCCCC1
InChIKey: MLGYHNZNQBZHEE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.48, ALogP 2.63, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N2CCCC2)cc1
InChIKey: SEQARRPLSYHGNJ-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 232.28, ALogP 1.88, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1cccc(C(F)(F)F)c1)N(CCCN1CCOCC1)Cc1cccs1
InChIKey: CGMNBLFZPSMRIR-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 448.53, ALogP 3.68, HBA 5, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): CCNc1nc(SCCOc2ccc(Br)cc2)nc(N(C)C)n1
InChIKey: FTBFESJHTHZNKN-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 398.33, ALogP 3.3, HBA 7, HBD 1, PSA 63.17, QED 0.54
Compound (SMILES): Cc1cc(OC(C)C(=O)Nc2ccncc2)ccc1Cl
InChIKey: MSWODYVDCZBCIH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.75, ALogP 3.45, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): CC(C(=O)Nc1cccnc1)C1Sc2ccccc2NC1=O
InChIKey: PJBJAPUBMBSHQR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.38, ALogP 2.77, HBA 4, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: YMXQZUFOOHITBV-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 359.45, ALogP 2.53, HBA 3, HBD 1, PSA 69.72, QED 0.92
Compound (SMILES): O=Cc1cn(Cc2c(F)cccc2Cl)c2ccccc12
InChIKey: HZVNCLOGBOUPGY-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 287.72, ALogP 4.29, HBA 2, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CN(C)c1nc2n(c(=O)n1)C(C#N)CS2
InChIKey: CTKCFEGFSSLCND-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 223.26, ALogP -0.13, HBA 7, HBD 0, PSA 74.81, QED 0.66
Compound (SMILES): NNC(=O)c1sc(-c2ccccc2)cc1N
InChIKey: ROKLCALOHFBIDA-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 233.3, ALogP 1.6, HBA 4, HBD 3, PSA 81.14, QED 0.42
Compound (SMILES): CCC(CC)C1=NN2C(=N)/C(=C\c3c[nH]c4ccccc34)C(=O)N=C2S1
InChIKey: DWEBGJGPYGHZNF-UWRFPUSRSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.46, ALogP 4.22, HBA 4, HBD 2, PSA 84.67, QED 0.8
Compound (SMILES): COc1cccc(Cn2nnc(C(=O)NCc3ccccc3Cl)c2N)c1
InChIKey: ZGTGMZKWYRSUAN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.83, ALogP 2.5, HBA 6, HBD 2, PSA 95.06, QED 0.69
Compound (SMILES): Cc1cccc(-n2c(S)nnc2-c2ccco2)c1
InChIKey: UJCJNUHKFKHZKD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.32, ALogP 3.12, HBA 5, HBD 1, PSA 43.85, QED 0.72
Compound (SMILES): Cc1ccc(C)c(-n2c(SCC(=O)Nc3nnc(C)s3)nnc2-c2ccoc2C)c1
InChIKey: RQOHWYYMMAZHPG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.55, ALogP 4.34, HBA 9, HBD 1, PSA 98.73, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)c1
InChIKey: AYUAUOZBIOAQTG-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 340.4, ALogP 3.59, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1
InChIKey: ZYTCICJMXGACNY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.2, ALogP 2.83, HBA 3, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccccc3)c(CC(=O)O)s2)cc1
InChIKey: NTWYNVZAEAJJPV-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 = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.41, ALogP 4.49, HBA 4, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): COC(=O)c1ccncc1C(=O)Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: VLQGVVQCFABUGM-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 451.79, ALogP 4.98, HBA 6, HBD 1, PSA 90.41, QED 0.55