lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1C
InChIKey: BAZQUQQBCDPIFT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.43, ALogP 2.39, HBA 8, HBD 1, PSA 99, QED 0.52
Compound (SMILES): COCCOC(=O)c1sc(=S)n(CCOC)c1N
InChIKey: DWFOHUAXYUCJHH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.38, ALogP 1.31, HBA 8, HBD 1, PSA 75.71, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCC(C)CC1
InChIKey: CHYHOWOJUIDBNM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 482.56, ALogP 4.48, HBA 6, HBD 1, PSA 105.92, QED 0.41
Compound (SMILES): Cc1cc(N/C=C\c2nnnn2-c2ccc(F)cc2)no1
InChIKey: INKPGXLYSOPTSI-SREVYHEPSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 286.27, ALogP 2.18, HBA 7, HBD 1, PSA 81.66, QED 0.79
Compound (SMILES): NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1
InChIKey: GWDRAMKUNFXRSG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 554.24, ALogP 4.07, HBA 5, HBD 2, PSA 118.57, QED 0.3
Compound (SMILES): Cc1cc(C)c(OCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1
InChIKey: LZABERUGEXFRKC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 425.53, ALogP 2.92, HBA 5, HBD 1, PSA 71.11, QED 0.74
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2c(=O)[nH]c3c(C(=O)NCC4CCCO4)sc(=S)n3c2c1
InChIKey: DGZDTFRKSDVUIZ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 494.6, ALogP 3.41, HBA 7, HBD 3, PSA 104.7, QED 0.36
Compound (SMILES): C=C(C)C(=O)N1CC2(CC(c3cccc(NC(=O)/C=C\C=C/C)c3)=NO2)C[C@H]1C(N)=O
InChIKey: VHEPJZWGOGNCST-XTQRUOOISA-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 422.49, ALogP 2.28, HBA 5, HBD 2, PSA 114.09, QED 0.54
Compound (SMILES): CC(=O)NC(C)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: GNPBPOPWEFZFSV-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 325.36, ALogP 2.6, HBA 4, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)COC(=O)C2C3C=CC(C3)C2C(=O)OCC(=O)c2ccc(C)c(C)c2)cc1C
InChIKey: ZMYBWGJEGFLYFD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.55, ALogP 4.51, HBA 6, HBD 0, PSA 86.74, QED 0.32
Compound (SMILES): COc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1
InChIKey: CABGTKGMPVWNTL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.44, ALogP 2.61, HBA 4, HBD 1, PSA 40.63, QED 0.87
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)Nc3nccs3)n2N)cc1
InChIKey: FLYHOIJECKGMRG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.44, ALogP 2.15, HBA 8, HBD 2, PSA 98.72, QED 0.54
Compound (SMILES): Cn1cnc(C(F)(F)F)c1-c1ccc([N+](=O)[O-])cc1
InChIKey: JQTASZHXYGRTEI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.2, ALogP 3.01, HBA 4, HBD 0, PSA 60.96, QED 0.62
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2o1
InChIKey: CFCPHONVNCNNJG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.4, ALogP 3.74, HBA 6, HBD 1, PSA 81.43, QED 0.54
Compound (SMILES): COc1ccc(OC)c2sc(N3CCc4ccccc4C3)nc12
InChIKey: CAZGRPZXTKBFEQ-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 326.42, ALogP 3.88, HBA 5, HBD 0, PSA 34.59, QED 0.73
Compound (SMILES): O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)NCc1cccnc1
InChIKey: WSOBAEVJOIKDNK-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 368.82, ALogP 2.67, HBA 5, HBD 1, PSA 76.88, QED 0.73
Compound (SMILES): CCN(C(=O)CSC1=Nc2ccccc2C2CC=NN12)C1CCS(=O)(=O)C1
InChIKey: ZKCKHGGIGUAFKK-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 406.53, ALogP 2.19, HBA 7, HBD 0, PSA 82.41, QED 0.77
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)c1
InChIKey: ZZZNVZMIBLYSAK-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 = 10 nM (pChEMBL 8)
Descriptors: MW 310.36, ALogP 3.53, HBA 4, HBD 2, PSA 68.18, QED 0.78
Compound (SMILES): CCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2Cc2ccco2)cc1
InChIKey: BOWKMHHOMKXMBF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 433.46, ALogP 4.04, HBA 5, HBD 1, PSA 92.09, QED 0.54
Compound (SMILES): O=c1c2ccccc2nnn1Cc1ccc2ccccc2c1
InChIKey: GPVFRACUWILTOP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 287.32, ALogP 2.99, HBA 4, HBD 0, PSA 47.78, QED 0.57
Compound (SMILES): O=C(NC1CCCCC1)Nn1c(-c2ccccc2)nc2ccccc2c1=O
InChIKey: NJIVOIFJMGUOBY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.43, ALogP 3.65, HBA 4, HBD 2, PSA 76.02, QED 0.75
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1
InChIKey: NTGSKKRNCOSDBS-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 373.48, ALogP 2.33, HBA 4, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): Cn1cnnc1SC(C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIKey: TVAYJOOUSZAYSB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.4, ALogP 3.43, HBA 5, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): O=c1c(Cc2ccc(F)cc2)c(O)ccn1CCc1c[nH]cn1
InChIKey: GTVXQXVCTXQQMO-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 activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 313.33, ALogP 2.25, HBA 4, HBD 2, PSA 70.91, QED 0.76
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)/C(C#N)=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)s2)cc1
InChIKey: AHFUKBBKJQDPIW-CPNJWEJPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 470.51, ALogP 5.76, HBA 7, HBD 1, PSA 122.06, QED 0.16
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCCN1C(=O)c1cccs1
InChIKey: NPTYLJSWPLOIEZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.56, ALogP 2.78, HBA 5, HBD 1, PSA 86.79, QED 0.79
Compound (SMILES): CSc1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O
InChIKey: FCUAEROZPYVWJP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.56, ALogP 4.63, HBA 4, HBD 1, PSA 66.48, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)s1
InChIKey: ZXEWIALJJCTDBH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478, ALogP 4.19, HBA 5, HBD 3, PSA 104.37, QED 0.47
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC
InChIKey: JAFKYQWMMSWMMA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.37, ALogP 1.9, HBA 5, HBD 0, PSA 72.22, QED 0.85
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nc(O)cc(-c2ccccc2)n1
InChIKey: AMZQXAJUFFZLKL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.88, ALogP 4.24, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): Cc1ccc(N2C(=O)S/C(=C/c3cn(C)c4ccccc34)C2=O)cc1
InChIKey: VTRNZWNIPWCZGN-WOJGMQOQSA-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 348.43, ALogP 4.73, HBA 4, HBD 0, PSA 42.31, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: PVXHSBORLIPCQK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 303.43, ALogP 2.99, HBA 4, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): O=C1OCCC1Sc1nnc(-c2cccs2)n1Cc1ccccc1
InChIKey: FBGIDLQADPAHDV-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 357.46, ALogP 3.46, HBA 7, HBD 0, PSA 57.01, QED 0.65
Compound (SMILES): COCC(=O)NC1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCCC1
InChIKey: IAVWDVPKXDAVAW-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 436.9, ALogP 2.5, HBA 8, HBD 2, PSA 120.26, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)n2nc(-c3ccccc3)nc2NCc2ccco2)cc1
InChIKey: SAISFQDVMLJFBN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.4, ALogP 4.15, HBA 6, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): COc1ccc(OC)c(C(=O)/C=C/c2cccnc2)c1
InChIKey: SEBUJWGZGAITSX-FNORWQNLSA-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 269.3, ALogP 2.99, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): CCc1ccc(C(=O)NNc2ccc(F)cc2F)cc1
InChIKey: PSYSYTPDDWFSGK-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 276.29, ALogP 3.28, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cc1ccc(C)c(N2CCN(CC(=O)Nc3ccc4[nH]c(O)nc4c3)CC2)c1
InChIKey: SYHDNMCZVNDWEW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.46, ALogP 2.65, HBA 5, HBD 3, PSA 84.49, QED 0.65
Compound (SMILES): O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/c1cccs1
InChIKey: UHFQJVBFNDHGCA-GXDHUFHOSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 344.37, ALogP 2.59, HBA 4, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): C[S+]([O-])c1ccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)cc1
InChIKey: BZQNCSKSZIWWHY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.43, ALogP 1.66, HBA 6, HBD 1, PSA 95.74, QED 0.54
Compound (SMILES): C/C=C/C(=O)OCC(=O)Nc1c(Cl)cccc1Cl
InChIKey: WXPUKMYBWCGQQQ-DUXPYHPUSA-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 288.13, ALogP 3.05, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CC1(C(=O)NN=C(S)NCc2ccco2)CC1(Cl)Cl
InChIKey: BMSQELVSANGIPM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.22, ALogP 2.27, HBA 3, HBD 3, PSA 66.63, QED 0.26
Compound (SMILES): Cl.ClCC1=Nc2cccc3cccc(c23)N1
InChIKey: VDPGJYUNPDJHCI-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 216.67, ALogP 3.53, HBA 2, HBD 1, PSA 24.39, QED 0.72
Compound (SMILES): CCOc1ccccc1-c1nn2c(Cc3ccccc3)nnc2s1
InChIKey: PJQBWHIIFBSJPK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.42, ALogP 3.84, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc2s1
InChIKey: BHJWWUXRFXEFCA-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 481.62, ALogP 2.4, HBA 9, HBD 0, PSA 102.48, QED 0.38
Compound (SMILES): N#Cc1ccc(-c2ccc(OCC(O)CN3CCOCC3)cc2)cc1
InChIKey: WQKZIQOVSHBBLN-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 338.41, ALogP 2.3, HBA 5, HBD 1, PSA 65.72, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3c3nc4ccccc4n23)cc1
InChIKey: VJZQRAVHGQQDRY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.49, ALogP 4.78, HBA 6, HBD 1, PSA 68.52, QED 0.33
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)CC1
InChIKey: VRRDIDVHOHCLPL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 429.5, ALogP 0.63, HBA 7, HBD 0, PSA 105.69, QED 0.63
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NC1CCS(=O)(=O)C1
InChIKey: DHGPJYLUAKPLQR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 440.55, ALogP 2.6, HBA 7, HBD 1, PSA 101.91, QED 0.59
Compound (SMILES): Cc1nn(CC(C)C)c(Cl)c1C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl
InChIKey: NDDSMUFDHZCLEC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.75, ALogP 4.52, HBA 4, HBD 1, PSA 67.23, QED 0.73
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)N3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: RUGQVXURULICTI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.49, ALogP 3.02, HBA 6, HBD 0, PSA 71.7, QED 0.6
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C1(O)C(=O)Nc2ccc(Br)cc21
InChIKey: MSYZHUKRNROFQM-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 392.19, ALogP 3.59, HBA 5, HBD 2, PSA 84.86, QED 0.75
Compound (SMILES): CCOC(=O)C(CC)n1cnc2sc3c(c2c1=O)CCC3
InChIKey: HDDABMXTYMTVMD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.39, ALogP 2.46, HBA 6, HBD 0, PSA 61.19, QED 0.81
Compound (SMILES): CC(C)N(Cc1nccn1C)C(=O)c1cc(COc2ccc(F)cc2Cl)on1
InChIKey: PCNNCZNVDTXGBG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 406.85, ALogP 3.83, HBA 6, HBD 0, PSA 73.39, QED 0.6
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1CCCO1
InChIKey: MPAIHQCCOOPREO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 248.31, ALogP 2.41, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): O=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1cccc(F)c1
InChIKey: BZIHHPIMZYKRFX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.42, ALogP 4.53, HBA 3, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2cncn2-c2ccccc2)cc1
InChIKey: DUQFJZQGSXGEEL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 306.33, ALogP 2.22, HBA 4, HBD 2, PSA 90.01, QED 0.77
Compound (SMILES): CCCCCCCCCCCCOC[n+]1cn(C)c2ccccc21.[Cl-]
InChIKey: DNCHJNNWHXJYSY-UHFFFAOYSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 331.52, ALogP 5.36, HBA 2, HBD 0, PSA 18.04, QED 0.36
Compound (SMILES): CCCCn1c(SCc2nc3ccccc3s2)nc2ccccc2c1=O
InChIKey: UNSPXAIWLJGMRY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.53, ALogP 5.1, HBA 6, HBD 0, PSA 47.78, QED 0.34
Compound (SMILES): COc1ccc(CN2CN(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1
InChIKey: ZFYDTJMJCLPAHE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.51, ALogP 3.81, HBA 6, HBD 0, PSA 75.63, QED 0.48
Compound (SMILES): COc1ccccc1OCC(=O)OCn1c(SC)nnc(C)c1=O
InChIKey: QPZJGFKJYXJVLI-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 351.38, ALogP 1.26, HBA 9, HBD 0, PSA 92.54, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)OCC(=O)c2ccccc2)c(Cl)cc1Cl
InChIKey: OFYZLACAKPMKCY-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 388.23, ALogP 2.68, HBA 5, HBD 1, PSA 103.53, QED 0.63
Compound (SMILES): COc1ccccc1-n1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(F)cc1
InChIKey: AYACUCITSRXJPL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.51, ALogP 3.67, HBA 8, HBD 2, PSA 111.28, QED 0.35
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)nc(N3CCN(C)CC3)c2C#N)c1
InChIKey: BUMLQGZHXOSJCC-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 385.47, ALogP 3.44, HBA 6, HBD 0, PSA 65.28, QED 0.69
Compound (SMILES): COc1ccccc1C(CC(=O)Nc1nccs1)c1ccco1
InChIKey: CHUFXUXAOSIXRO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.39, ALogP 3.91, HBA 5, HBD 1, PSA 64.36, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)COc2ccc3ccccc3c2)no1
InChIKey: BYBVMVADGZKYHE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 282.3, ALogP 3.15, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)C2=O
InChIKey: LLKOIOPUDUDOFR-FJGPGAONSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.37, ALogP 3.2, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)c1cc(-c3ccc(Cl)cc3)nc3ccccc13)C2=O
InChIKey: KFUGGVIYKWLXNJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.85, ALogP 4.57, HBA 5, HBD 1, PSA 93.36, QED 0.37
Compound (SMILES): CCOc1ccc(C(CCc2ccccc2)NC(=O)c2ccccc2OC)cc1OCC
InChIKey: PEEADTLHEYJNQS-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 433.55, ALogP 5.6, HBA 4, HBD 1, PSA 56.79, QED 0.43
Compound (SMILES): COCCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O
InChIKey: LMVCPZVVJMNASK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.35, ALogP 0.98, HBA 5, HBD 1, PSA 73.22, QED 0.81
Compound (SMILES): CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC(C)(C)C)Cc3cccs3)N2C=C1
InChIKey: HYYJSXYLAMXTRX-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 428.56, ALogP 2.85, HBA 5, HBD 1, PSA 82.08, QED 0.78
Compound (SMILES): COC(=O)c1cc(NC(=O)C2CC2)cc(C(=O)OC)c1
InChIKey: WWFRBTXEWXPDGW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.28, ALogP 1.61, HBA 5, HBD 1, PSA 81.7, QED 0.85
Compound (SMILES): CCCC(c1nnnn1CCOC)N1CCN(c2cccc(OC)c2)CC1.Cl
InChIKey: BEHAFCLCRAXFCC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.49, ALogP 1.99, HBA 8, HBD 0, PSA 68.54, QED 0.66
Compound (SMILES): O=C(Cn1cc2c(n1)CCCCC2)NC1CCN(Cc2ccccc2)CC1
InChIKey: LXXPXDFZUMNNKH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.51, ALogP 2.93, HBA 4, HBD 1, PSA 50.16, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CN2C(=O)CSC2=O)cc1
InChIKey: OBJNOENMVIYVCH-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 292.32, ALogP 1.52, HBA 5, HBD 1, PSA 83.55, QED 0.85
Compound (SMILES): O=C(NC1CCCC1)c1nc(O)c2nnn(Cc3cccc(Cl)c3)c2n1
InChIKey: ZECJPCMLWHTJMC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.82, ALogP 2.3, HBA 7, HBD 2, PSA 105.82, QED 0.73
Compound (SMILES): CC1Cn2c(nnc2-c2ccccc2O)S1
InChIKey: QHRRXITYEUNTHZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 233.3, ALogP 2.14, HBA 5, HBD 1, PSA 50.94, QED 0.82
Compound (SMILES): O=C(CCc1ccccc1)NNC(=O)COc1ccc([N+](=O)[O-])cc1
InChIKey: GURXOFGNYJCKMY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 343.34, ALogP 1.75, HBA 5, HBD 2, PSA 110.57, QED 0.59
Compound (SMILES): O=C(O)c1cc(-c2cccs2)nn1-c1ccc(F)cc1
InChIKey: MSFMKNFGWZDNOE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.3, ALogP 3.44, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: VXYUJQABEFUDES-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 465.58, ALogP 1.95, HBA 5, HBD 0, PSA 78, QED 0.5
Compound (SMILES): CC12CCC(C(=O)N3CCC(Cc4ccccc4)CC3)(C(=O)C1=O)C2(C)C
InChIKey: HMXOJFWZKFSVNF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.49, ALogP 3.43, HBA 3, HBD 0, PSA 54.45, QED 0.61
Compound (SMILES): COCCNc1oc(-c2ccccc2Cl)nc1C#N
InChIKey: PCCIQIJBVZASKC-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 277.71, ALogP 2.92, HBA 5, HBD 1, PSA 71.08, QED 0.85
Compound (SMILES): Cc1nnc(SCCCN2C(=O)c3ccccc3C2=O)o1
InChIKey: UVJZXDZJJZOVSN-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 303.34, ALogP 2.16, HBA 6, HBD 0, PSA 76.3, QED 0.48
Compound (SMILES): COc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccc(C)cc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FNEDGNWCCWVLED-UHFFFAOYSA-M
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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 428.56, ALogP 7.28, HBA 1, HBD 0, PSA 13.11, QED 0.27
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCCc2ccccc21
InChIKey: MGBACVIYUVFKOZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.48, ALogP 3.84, HBA 6, HBD 0, PSA 70.63, QED 0.7
Compound (SMILES): O=C(O)/C=C/C(=O)NC1CCCCCCCCCCC1
InChIKey: JLQUSPMGSQIXNE-OUKQBFOZSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 281.4, ALogP 3.42, HBA 2, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): Cc1cc(C)nc(NC(=O)NS(=O)(=O)Nc2ccc(Br)cn2)n1
InChIKey: IBZCSWXOBAUOCI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.25, ALogP 1.73, HBA 6, HBD 3, PSA 125.97, QED 0.72
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(SCC(=O)NC3CC3)s2)c1
InChIKey: YZGVLJDETCFOHJ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 8954.3 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.45, ALogP 2.47, HBA 6, HBD 2, PSA 83.98, QED 0.62
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Cn1cccc1
InChIKey: VTKTZWABCNHGLX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 248.71, ALogP 3.09, HBA 2, HBD 1, PSA 34.03, QED 0.89
Compound (SMILES): COc1cc(OC)c(C2=NOC(C(=O)N3CCc4ccccc4C3)C2)cc1Cl
InChIKey: HTOBPCNXQMZRBV-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 400.86, ALogP 3.44, HBA 5, HBD 0, PSA 60.36, QED 0.79
Compound (SMILES): CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: IUQIIISGWLAEDD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.49, ALogP 2.14, HBA 6, HBD 0, PSA 76.15, QED 0.66
Compound (SMILES): COc1ccccc1N1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1
InChIKey: VOQFSAABMCFTSE-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 420.47, ALogP 4.49, HBA 6, HBD 1, PSA 69.26, QED 0.63