lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(C=O)c2C)c1
InChIKey: IBBLJZKNUODJQI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.47, ALogP 3.69, HBA 6, HBD 0, PSA 74.6, QED 0.59
Compound (SMILES): CCCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1-c1ccco1
InChIKey: LOCYCRDZJGPBQB-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 387.46, ALogP 3.94, HBA 8, HBD 0, PSA 79.38, QED 0.41
Compound (SMILES): CCOC(=O)c1c(C)n(CC(O)c2ccccc2)c2ccc(O)cc12
InChIKey: VZTKXNHEZAETDS-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 339.39, ALogP 3.57, HBA 5, HBD 2, PSA 71.69, QED 0.7
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSCc1cc(O)[nH]n1
InChIKey: NAQSTTRXIVTJEQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.79, ALogP 2.95, HBA 4, HBD 3, PSA 78.01, QED 0.79
Compound (SMILES): Cc1cc(Nc2ccccc2)nc(-c2ccccc2O)n1
InChIKey: HPGRFECGZABYSQ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Dose response biochemical high throughput screening assay for inhibitors of the p97 ATPase. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.33, ALogP 3.9, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): C=CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccc(Cl)cc1
InChIKey: DKYXXCBKKAOGBM-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 420.33, ALogP 4.56, HBA 6, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): CC1CCCCN1C(=O)CSc1nnc(-c2ccccc2O)o1
InChIKey: RTLQWJIUROGJRD-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 333.41, ALogP 2.94, HBA 6, HBD 1, PSA 79.46, QED 0.87
Compound (SMILES): CC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccccc2Cl)S1
InChIKey: XNOIMYBKTJAXCD-GXDHUFHOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.77, ALogP 2.44, HBA 4, HBD 1, PSA 69.96, QED 0.69
Compound (SMILES): Cc1cc(Cl)ccc1OCc1n[nH]c(-c2ccc(O)cc2)n1
InChIKey: LHBZAQCGCIGQNQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.76, ALogP 3.72, HBA 4, HBD 2, PSA 71.03, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: LXKCKCXTVCHHDJ-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 349.43, ALogP 3.27, HBA 5, HBD 1, PSA 48.83, QED 0.78
Compound (SMILES): CCOC(=O)c1sc(C)c2c1NC(c1ccc(Cl)cc1)NC2=O
InChIKey: GCWBXEZDJQNRGP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.83, ALogP 3.74, HBA 5, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): COc1ccc(N2C(=O)C(F)(F)C2c2ccccc2F)cc1
InChIKey: UQHSCFASEMAZJM-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 307.27, ALogP 3.56, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Cc1cccc(N2CCN(C(=O)COc3cc(=O)n(C)c4ccccc34)CC2)c1C
InChIKey: FHZZDIALYGZELV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 405.5, ALogP 2.88, HBA 5, HBD 0, PSA 54.78, QED 0.67
Compound (SMILES): Cc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(C)n1C
InChIKey: CKRNEFQDDWCFQZ-NTUHNPAUSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 336.41, ALogP 2.63, HBA 6, HBD 0, PSA 68.61, QED 0.62
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1)NC1CCS(=O)(=O)C1
InChIKey: PIOZQOUIRJBWDV-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 503.48, ALogP 4.15, HBA 7, HBD 1, PSA 93.95, QED 0.6
Compound (SMILES): Fc1cccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1
InChIKey: LIKGABHWCKZCMD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 352.41, ALogP 3.25, HBA 5, HBD 0, PSA 42.66, QED 0.71
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCCN(Cc3nc(-c4ccc(CC)cc4)oc3C)C2)CC1
InChIKey: NBVQTGYWYLPCDO-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 = 80054 nM (pChEMBL 4.099999904632568)
Descriptors: MW 482.63, ALogP 4.16, HBA 6, HBD 1, PSA 87.91, QED 0.64
Compound (SMILES): Oc1ccc(N=Nc2ccc3c(c2)OCCO3)c2cccnc12
InChIKey: XDRNYKAWKXMSIB-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.31, ALogP 4.13, HBA 6, HBD 1, PSA 76.3, QED 0.72
Compound (SMILES): Cc1ccccc1N1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: YQZHTUZDSCIWGT-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.43, ALogP 3.8, HBA 2, HBD 1, PSA 22.27, QED 0.79
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: VGOGIMHMFSYBGD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.54, ALogP 4.09, HBA 3, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): COC(=O)C1C(=O)/C(=C/N(C)C)C(=O)CC1(C)C
InChIKey: UWIXMVKVNGGLMI-BQYQJAHWSA-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 253.3, ALogP 0.79, HBA 5, HBD 0, PSA 63.68, QED 0.31
Compound (SMILES): COc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3c4ccccc4n(C)c3c2=O)cc1
InChIKey: MTNNMLDCKULVTJ-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 468.47, ALogP 3.87, HBA 8, HBD 1, PSA 96.61, QED 0.43
Compound (SMILES): CCN(CC)CCNc1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2
InChIKey: KPHFDFLRUYKHFZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.48, ALogP 3.82, HBA 6, HBD 1, PSA 74.32, QED 0.8
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2CC)sc(C(C)=O)c1C
InChIKey: DOMXWCMTWKVJIF-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 472.59, ALogP 4.45, HBA 9, HBD 1, PSA 103.18, QED 0.28
Compound (SMILES): CCCCC(=O)NC(Nc1cc(C)ccn1)(C(=O)OCC)C(F)(F)F
InChIKey: JEFSNYCLVVWYEK-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.36, ALogP 2.93, HBA 5, HBD 2, PSA 80.32, QED 0.55
Compound (SMILES): CCOc1cc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)ccc1O
InChIKey: RMXNWDGGLFLCBM-RMKNXTFCSA-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.35, ALogP 4.42, HBA 5, HBD 1, PSA 85.49, QED 0.55
Compound (SMILES): COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1OC
InChIKey: ZVORXMXVWHRHHQ-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 310.35, ALogP 3.71, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCCC(=O)O
InChIKey: QKNHDCQPVUCGMO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 3.85, HBA 6, HBD 2, PSA 92.7, QED 0.69
Compound (SMILES): CCOc1ncccc1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: IIQSIQQANASDRI-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 409.9, ALogP 3.17, HBA 5, HBD 1, PSA 88.6, QED 0.79
Compound (SMILES): CC(=O)N1CCC(=NNc2ccnc3cc(Cl)ccc23)CC1
InChIKey: WZCQYWPKOYWBFY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.79, ALogP 3.3, HBA 4, HBD 1, PSA 57.59, QED 0.86
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2cc(C)ccc2OC)cc1
InChIKey: QHOWBPFKWJKJQO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.38, ALogP 2.59, HBA 5, HBD 1, PSA 81.7, QED 0.85
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc(Br)cn1
InChIKey: NWHCGLSKEMBLQZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.24, ALogP 3.83, HBA 4, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): COc1cc(S(=O)(=O)NC2CCCCC2C)ccc1Cl
InChIKey: RHHCPVIISDRYRI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.84, ALogP 3.21, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): COc1cccc(CN(C)C(S)=Nc2ccc(C)c(C)c2)c1
InChIKey: XNVPOMCXQALTFU-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 314.45, ALogP 4.36, HBA 2, HBD 1, PSA 24.83, QED 0.52
Compound (SMILES): CCOP1(=S)c2c(C)nn(CCC#N)c2N=C(c2ccc(F)cc2)N1C
InChIKey: MZXJQFHYVCVKKC-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 391.41, ALogP 3.24, HBA 6, HBD 0, PSA 66.44, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccc(OC)c(Cn3cccn3)c1)C2=O
InChIKey: GULIQIYXKWAGAF-LDADJPATSA-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 374.44, ALogP 4.16, HBA 5, HBD 0, PSA 53.35, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)cc1
InChIKey: PDKJNWFPNRRSDO-XMHGGMMESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 477.55, ALogP 2.04, HBA 8, HBD 1, PSA 138.63, QED 0.55
Compound (SMILES): O=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCC(c2ccc(F)cc2)C1
InChIKey: ZAARVYFQWAENCI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 409.42, ALogP 3.55, HBA 6, HBD 0, PSA 77.69, QED 0.64
Compound (SMILES): CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIKey: SEKALFKVWIVCBJ-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 479.58, ALogP 3.46, HBA 8, HBD 1, PSA 115.84, QED 0.52
Compound (SMILES): CCOc1ccc(-[n+]2c(-c3ccccc3)cn3c2CCCCC3)cc1.[Br-]
InChIKey: LEONHNJPEBHULW-UHFFFAOYSA-M
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 333.46, ALogP 4.56, HBA 2, HBD 0, PSA 18.04, QED 0.64
Compound (SMILES): CC1=Nc2ccccc2/C1=C/c1nc(-c2ccc(C)s2)oc1O
InChIKey: AADRLICLFOKYNJ-UKTHLTGXSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 322.39, ALogP 5.06, HBA 5, HBD 1, PSA 58.62, QED 0.72
Compound (SMILES): COc1cccc(OC)c1C(=O)N1CCN(Cc2ccccc2C)CC1
InChIKey: TWVGFLFNMFBTHX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.45, ALogP 2.97, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCSc1ccccc1
InChIKey: SGXZROHCICJYDY-DHZHZOJOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.39, ALogP 3.52, HBA 4, HBD 1, PSA 72.24, QED 0.28
Compound (SMILES): Cc1cc(NCCN(C)C)n2nc(-c3cccs3)cc2n1
InChIKey: VUWFMNIAVRCQHW-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 301.42, ALogP 2.74, HBA 6, HBD 1, PSA 45.46, QED 0.79
Compound (SMILES): COc1ccc2oc(=O)c(-c3nnc(N)s3)cc2c1
InChIKey: DVSOCCFEWMJCNC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.29, ALogP 1.9, HBA 7, HBD 1, PSA 91.24, QED 0.72
Compound (SMILES): O=C(CCl)N1N=C(c2ccco2)CC1c1ccco1
InChIKey: OPRWTSGLXDLNBZ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 278.69, ALogP 2.79, HBA 4, HBD 0, PSA 58.95, QED 0.81
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C)c2)cc1
InChIKey: ZHOBTTMDDDVHRW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.45, ALogP 3.28, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CC1CCCN(C(=O)N2c3ccccc3Sc3ccccc32)C1
InChIKey: VDFKYJADRYRDPI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.45, ALogP 5.14, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): COc1ccc(OC)c(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1
InChIKey: QJPIMSHLEGOINR-JXMROGBWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.32, ALogP 3.26, HBA 5, HBD 1, PSA 90.7, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)C(=O)C2C(=O)Nc3ccccc32)cc1
InChIKey: AIBRXYAOBZOOJC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.39, ALogP 3.23, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): Cc1cc(C)n2cc(CSc3nncn3C)nc2n1
InChIKey: GOIXDHUFCKXAJL-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 13790 nM (pChEMBL 4.860000133514404)
Descriptors: MW 274.35, ALogP 1.77, HBA 7, HBD 0, PSA 60.9, QED 0.68
Compound (SMILES): COC(=O)c1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)sc2c1CCC2
InChIKey: GNXKIMGVTZUFHH-FQEVSTJZSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 508.62, ALogP 2.82, HBA 8, HBD 2, PSA 127.87, QED 0.5
Compound (SMILES): O=C(COc1nc2ccccc2nc1N1CCOCC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: GBOKDVKSGOBQNM-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 497.58, ALogP 2.27, HBA 8, HBD 1, PSA 113.96, QED 0.53
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnc(C)s2)c(C(=O)OCC)c1C
InChIKey: BPCQOMUEZRYZIL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.55, ALogP 3.3, HBA 10, HBD 1, PSA 107.48, QED 0.5
Compound (SMILES): Fc1ccc(CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1
InChIKey: PFKYMMQOSCQFBX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.38, ALogP 4.3, HBA 5, HBD 0, PSA 44.24, QED 0.66
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(F)cc1F)C1Cc2c(ccc3ccccc23)O1
InChIKey: DCVHYNSHLQSRSO-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 404.39, ALogP 2.43, HBA 4, HBD 2, PSA 84.5, QED 0.65
Compound (SMILES): COc1ccc(C2SCCN2S(=O)(=O)c2ccc(F)cc2)cc1OC
InChIKey: ZLJBJOPJFWZHQN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.47, ALogP 3.28, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1OC
InChIKey: MZTMDQAFMPJJBY-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.36, ALogP 2.82, HBA 7, HBD 1, PSA 89.54, QED 0.87
Compound (SMILES): O=P(c1ccccc1)(c1nc2ccccc2s1)N1CCOCC1
InChIKey: TUTWZUUKVRUGBB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 344.38, ALogP 2.86, HBA 4, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2nn(-c3ccccc3)nc2C)cc1
InChIKey: XQSPWVRPKGJIDF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.42, ALogP 3.17, HBA 7, HBD 1, PSA 95.07, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2c(C)ccc3nsnc23)cc1
InChIKey: VFCPXLMCJBBWBV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 342.45, ALogP 3.43, HBA 5, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCO4)c2)CC1
InChIKey: WEJSOKCPQSQPNG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.47, ALogP 1.52, HBA 6, HBD 1, PSA 105.25, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(Nc2c([N+](=O)[O-])cc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1
InChIKey: IKCPBWNVYQCLDJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.37, ALogP 2.61, HBA 8, HBD 2, PSA 161.55, QED 0.56
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)c1c(-c2ccccc2)cc2ccccn12
InChIKey: JHLOJAPUTPOUTJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 524, ALogP 4.1, HBA 6, HBD 1, PSA 97.19, QED 0.3
Compound (SMILES): Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(F)c(F)c2)cc1
InChIKey: WHQXAJGMQXNDKE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.54, ALogP 5.24, HBA 6, HBD 1, PSA 59.81, QED 0.39
Compound (SMILES): CC(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: BLUVXLDLVFLBOU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.48, ALogP 2.72, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): Cc1cc(=O)n2c3ccccc3n(CC(O)CN3CCN(CCO)CC3)c2c1C#N
InChIKey: FDVXQGRVLSTUHT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.49, ALogP 0.41, HBA 8, HBD 2, PSA 97.14, QED 0.61
Compound (SMILES): O=C(NC(=S)NNC(=O)c1cccs1)c1ccc(Br)o1
InChIKey: NLKORLKZQPZEEI-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 374.24, ALogP 2.05, HBA 5, HBD 3, PSA 83.37, QED 0.55
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc2ccccc2n1
InChIKey: YISDNTODXZLCSF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.34, ALogP 3.81, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3cccn3CCOc3cccc(C)c3)C(=N)N2O1
InChIKey: SBCOKZCNGMNETN-FNUYTPMSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.42, ALogP 3.33, HBA 5, HBD 1, PSA 79.91, QED 0.81
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: RXXBTCDCMJHCEP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.77, ALogP 4.08, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): c1ccc(CSc2ccc(-c3cccs3)nn2)nc1
InChIKey: ADSWBDMPJGGTCU-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 285.4, ALogP 3.89, HBA 5, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): COc1cc(C(C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)ccc1O
InChIKey: RHCOXNFZNVLUAW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 350.33, ALogP -0.21, HBA 9, HBD 2, PSA 142.62, QED 0.56
Compound (SMILES): CCOC(=O)CSCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC
InChIKey: OXNFLBPOLNQSIT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.43, ALogP 1.12, HBA 8, HBD 2, PSA 120.03, QED 0.27
Compound (SMILES): CC1=C([N+](=O)[O-])C(c2ccccc2)C2=C(O)c3ccccc3C2=N1
InChIKey: OJIZETYPMBEBQK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.33, ALogP 4.06, HBA 4, HBD 1, PSA 75.73, QED 0.67
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(O)n2c1nc1ccccc12
InChIKey: NSMPADIWUYJQKF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.2, ALogP 3.08, HBA 4, HBD 1, PSA 61.32, QED 0.69
Compound (SMILES): CC(=O)n1cc([C@H]2C=C(C(=O)Nc3ccccc3)O[C@@H](OCc3ccc(CO)cc3)C2)c2ccccc21
InChIKey: GBDNDLPRUVYQTN-MUAVYFROSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 65600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 496.56, ALogP 5.36, HBA 6, HBD 2, PSA 89.79, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C=C(CN1CCC(CO)(CCc3ccccc3)CC1)CO2
InChIKey: FWOGYIQHCVEICD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2113.3 nM (pChEMBL 5.675000190734863)
Descriptors: MW 393.53, ALogP 4.18, HBA 4, HBD 1, PSA 41.93, QED 0.77
Compound (SMILES): Sc1nc(SCc2ccccc2)nc2ccccc12
InChIKey: NYMMQWCIFQJDNY-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 284.41, ALogP 4.21, HBA 4, HBD 1, PSA 25.78, QED 0.34
Compound (SMILES): Cc1cc(=O)n2c3c(cccc13)CCC2
InChIKey: INLMMGKPTMPKDG-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 199.25, ALogP 2.26, HBA 2, HBD 0, PSA 22, QED 0.64
Compound (SMILES): S=C(NCCc1ccccc1)NC1CCCCCC1
InChIKey: ZDJIVOYTTMIHIB-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 276.45, ALogP 3.42, HBA 1, HBD 2, PSA 24.06, QED 0.65
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccc(C)cc2)C2=C(O)CCCC2=N1
InChIKey: KUEHNLZVHCUTAI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.49, ALogP 4.56, HBA 6, HBD 1, PSA 82.68, QED 0.75
Compound (SMILES): COc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2C)cs1
InChIKey: DLLKDLFPBARGCC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.54, ALogP 5.58, HBA 7, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): Cc1ccc(SCc2n[nH]c3c2C2(C(=O)Nc4ccc([N+](=O)[O-])cc42)C(C#N)=C(N)O3)cc1
InChIKey: BXAXGSWYVQILJK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.48, ALogP 3.24, HBA 8, HBD 3, PSA 159.96, QED 0.3
Compound (SMILES): COc1cccc(OCc2ccc(Cl)cc2)c1C#N
InChIKey: GOYLMWYDYSHDDL-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 273.72, ALogP 3.8, HBA 3, HBD 0, PSA 42.25, QED 0.85
Compound (SMILES): CCCSc1nc(SCC(=O)NCc2ccccc2)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: FMKSHFKZOCPKNO-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 473.69, ALogP 5.45, HBA 7, HBD 1, PSA 64.11, QED 0.27
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4c(C)nn(Cc5ccccc5Cl)c4C)c3n2)cc1
InChIKey: INMWYBZPUUJGLL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 520.97, ALogP 6.41, HBA 6, HBD 1, PSA 77.11, QED 0.28
Compound (SMILES): CCCc1nnc(NC(=O)c2c(O)nc3c(c2O)CCCC3)s1
InChIKey: YHEMAOCAJNDGGV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.4, ALogP 2.43, HBA 7, HBD 3, PSA 108.23, QED 0.79
Compound (SMILES): CCN1CCN(C(=O)C(C)Nc2ccc(OC)cc2OC)CC1
InChIKey: LFGIQSMREMPPEE-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 = 1581.1 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.42, ALogP 1.67, HBA 5, HBD 1, PSA 54.04, QED 0.86
Compound (SMILES): Cc1ccccc1NC(=S)NC(=O)Cc1ccc(Cl)cc1
InChIKey: IOQNLBHTKNVNBZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.83, ALogP 3.7, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCC2)c([N+](=O)[O-])c1
InChIKey: DDCAEUZTHGGZME-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 444.92, ALogP 3.88, HBA 5, HBD 3, PSA 127.36, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cncc(Br)c1
InChIKey: NWOXVSRZYCDAOL-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 335.16, ALogP 2.87, HBA 4, HBD 1, PSA 60.45, QED 0.92