lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2cccc(C(=O)O)c2)o1)c1c(C)n[nH]c1O
InChIKey: YEEBRLYWONMNBK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.39, ALogP 3.3, HBA 6, HBD 5, PSA 148.26, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1C
InChIKey: FSRHXWNOXDHZEZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.47, ALogP 2.83, HBA 5, HBD 2, PSA 101.57, QED 0.8
Compound (SMILES): CC1CCCC(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)C1C
InChIKey: BISFSMMUOBROKG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.42, ALogP 2.66, HBA 4, HBD 2, PSA 101.34, QED 0.61
Compound (SMILES): CN1N=C2c3ccccc3CCC2C1c1ccc(C(F)(F)F)cc1
InChIKey: YFPVPRBVIUBSAI-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 79442 nM (pChEMBL 4.099999904632568)
Descriptors: MW 330.35, ALogP 4.66, HBA 2, HBD 0, PSA 15.6, QED 0.74
Compound (SMILES): Cc1sc(NC(=O)CN(C)C2CCCCC2)nc1-c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1
InChIKey: DZYPKTRQRNNTAC-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 524.71, ALogP 5.07, HBA 6, HBD 1, PSA 82.61, QED 0.47
Compound (SMILES): O=C(COc1cccc2cccnc12)NNC(=S)Nc1ccccc1
InChIKey: LKNRADYNDJFLSI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.42, ALogP 2.63, HBA 4, HBD 3, PSA 75.28, QED 0.5
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1
InChIKey: IUYVRHVEZDNURM-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 450.5, ALogP 2.24, HBA 9, HBD 1, PSA 110.95, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2nc3nccc(-c4ccccc4)n3n2)cc1
InChIKey: CQDBLBLJIWKBDI-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 345.36, ALogP 3.05, HBA 6, HBD 1, PSA 81.41, QED 0.61
Compound (SMILES): CSc1nc(NCC(C)C)nc(N2CCOCC2)n1
InChIKey: JLPLUZUSDJIKGD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 283.4, ALogP 1.5, HBA 7, HBD 1, PSA 63.17, QED 0.82
Compound (SMILES): Cc1cc(-c2csc3ncnc(N4CCN(C)CC4)c23)cc(C)c1C
InChIKey: AJZGIXINMTXXIY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.51, ALogP 4.04, HBA 5, HBD 0, PSA 32.26, QED 0.7
Compound (SMILES): Cc1c(NC(=O)C2CCCNC2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: KJPWXAVRSIUKJA-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 328.37, ALogP 0.95, HBA 5, HBD 2, PSA 85.13, QED 0.82
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nnc(C3CCCCC3)n2-c2ccccc2)c1
InChIKey: YHKBJUOPWISTQT-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 452.58, ALogP 5.06, HBA 7, HBD 1, PSA 78.27, QED 0.48
Compound (SMILES): Nc1nc(-c2cccnc2)nc2sc3c(c12)CCCC3
InChIKey: ZYDAFWCBQDGJFM-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 282.37, ALogP 3.21, HBA 5, HBD 1, PSA 64.69, QED 0.74
Compound (SMILES): Cc1ccnc(NC(=O)CSc2cc(=O)n(C)c3ccccc23)c1
InChIKey: DYHJRLGCTHXTDZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.42, ALogP 2.97, HBA 5, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(/C=C2\Oc3ccccc3N(Cc3ccccc3F)C2=O)cc1
InChIKey: KJOLGVIFRDVCIG-RRAHZORUSA-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 515.59, ALogP 4.24, HBA 5, HBD 1, PSA 71.11, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2SCc2cccc(C(F)(F)F)c2)cc1C
InChIKey: AEYJCFPXVJRTGQ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 487.47, ALogP 6.62, HBA 4, HBD 1, PSA 46.92, QED 0.33
Compound (SMILES): CC(=O)Nc1ccccc1-c1nc2cc(C#N)c(C#N)cc2nc1O
InChIKey: IZDHFIWYZOXMFX-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 329.32, ALogP 2.7, HBA 6, HBD 2, PSA 122.69, QED 0.74
Compound (SMILES): COC(=O)c1nc2cc3c(cc2c(C)c1C(=O)OC)OCO3
InChIKey: SEPOIZPFDPBGHN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 303.27, ALogP 1.85, HBA 7, HBD 0, PSA 83.95, QED 0.78
Compound (SMILES): CCC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)C1CCCC1
InChIKey: YBJZNKVVDSUNJC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.47, ALogP 2.58, HBA 4, HBD 2, PSA 92.5, QED 0.82
Compound (SMILES): N=c1oc2ccccc2cc1C(=O)NCc1ccccc1
InChIKey: KXRXABQWJNEEGK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 2.84, HBA 3, HBD 2, PSA 66.09, QED 0.77
Compound (SMILES): COC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc(O)cc1
InChIKey: WBVGFLSVGWUBHE-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 383.38, ALogP 3.25, HBA 6, HBD 1, PSA 76.07, QED 0.82
Compound (SMILES): COc1ccccc1-n1c(S)nnc1CNC(=O)c1cccc([N+](=O)[O-])c1C
InChIKey: ASCGPODLECIESC-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 399.43, ALogP 2.71, HBA 8, HBD 2, PSA 112.18, QED 0.37
Compound (SMILES): CCS(=O)(=O)NCc1cn2ccsc2n1
InChIKey: SLFLLVSYUUFABL-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 245.33, ALogP 0.84, HBA 5, HBD 1, PSA 63.47, QED 0.87
Compound (SMILES): Fc1ccc(C2CCCN2Cc2nc(Cc3ccccc3F)no2)cc1
InChIKey: FGBVJKPLBJITGW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.39, ALogP 4.28, HBA 4, HBD 0, PSA 42.16, QED 0.69
Compound (SMILES): O=C(c1cc[n+]([O-])cc1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIKey: SVJIEKNSMHDHCS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.46, ALogP 2.77, HBA 4, HBD 0, PSA 53.73, QED 0.55
Compound (SMILES): CC(C)NC(=O)c1onc(CSc2cccc3ccccc23)c1C(=O)O
InChIKey: UDDGVIJTTKKNAQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.43, ALogP 3.96, HBA 5, HBD 2, PSA 92.43, QED 0.64
Compound (SMILES): COc1ccc(C(=N)NOC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: DYTPDARHIUGRJH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.31, ALogP 2.6, HBA 6, HBD 2, PSA 114.55, QED 0.39
Compound (SMILES): CC(C)(C)C1CCC2(CC1)SCC(=O)N2c1ccccc1
InChIKey: DLWKIQRVHKOBTQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 303.47, ALogP 4.7, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(CCCO)nn21
InChIKey: JPAHSJHUZLMMDD-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 357.41, ALogP 1.38, HBA 7, HBD 3, PSA 115.29, QED 0.69
Compound (SMILES): Cc1ccc(N=C(S)N2CCN(Cc3ccccc3)CC2)c(C)c1
InChIKey: BUBMOMNOVFVHTB-UHFFFAOYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.51, ALogP 4.04, HBA 2, HBD 1, PSA 18.84, QED 0.52
Compound (SMILES): COc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)CCC(=O)Nc2cc(C)on2)cc1
InChIKey: FUXVYHYPLQZZLF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 506.6, ALogP 4.4, HBA 6, HBD 2, PSA 113.77, QED 0.42
Compound (SMILES): CSc1nnc(C)c(=O)n1COC(=O)COc1ccc(Cl)cc1Cl
InChIKey: MQGAKKMMORAPLE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.25, ALogP 2.56, HBA 8, HBD 0, PSA 83.31, QED 0.55
Compound (SMILES): COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O
InChIKey: LVEIEJFYLXHREB-NDENLUEZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.39, ALogP 3.93, HBA 7, HBD 0, PSA 83.95, QED 0.36
Compound (SMILES): CCOC(=O)COc1ccc(C(=O)CC)cc1OC
InChIKey: KXKOMKLXIFMDLJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 266.29, ALogP 2.23, HBA 5, HBD 0, PSA 61.83, QED 0.56
Compound (SMILES): CC(=O)N1Cc2ccccc2C(C)CC12CCCCC2
InChIKey: AQBVZAXFWPOMLT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 271.4, ALogP 4.25, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccccn2)CC1
InChIKey: QJFKIONKNNRRQD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.48, ALogP 3.68, HBA 5, HBD 1, PSA 63.05, QED 0.74
Compound (SMILES): O=c1ccc2cc(S(=O)(=O)N3CCN(c4cc(Cl)ccc4Cl)CC3)ccc2o1
InChIKey: VDSOFKKUZRZHSS-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 439.32, ALogP 3.61, HBA 5, HBD 0, PSA 70.83, QED 0.58
Compound (SMILES): O=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)NC1CCCC1
InChIKey: BVLHOYXHBFWQIT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.46, ALogP 2.56, HBA 7, HBD 1, PSA 85.59, QED 0.52
Compound (SMILES): O=c1c2ccccc2nc(SCc2ccc(F)cc2Cl)n1CCCN1CCOCC1
InChIKey: CIFMSJRDMICBPG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 447.96, ALogP 4.2, HBA 6, HBD 0, PSA 47.36, QED 0.4
Compound (SMILES): Cc1cccc(OCCC(=O)N(C)CC(=O)Nc2cccc3ccccc23)c1
InChIKey: YOVXELJYWBFTRL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 376.46, ALogP 4.01, HBA 3, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): CCCCn1c(C)cc2cc(O)ccc21
InChIKey: OPVOBRZOFDSPPO-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 203.28, ALogP 3.46, HBA 2, HBD 1, PSA 25.16, QED 0.81
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(S)=NCCN(C)C)cc12
InChIKey: WQHFVRZISDFSDC-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 373.53, ALogP 2.64, HBA 5, HBD 2, PSA 52.99, QED 0.48
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)Cc1cccs1
InChIKey: IBDWNVCOTILXIR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.38, ALogP 3.85, HBA 5, HBD 1, PSA 68.54, QED 0.72
Compound (SMILES): O=C(O)c1ccc(N=Nc2c(O)[nH]c3cc(Cl)ccc23)cc1
InChIKey: NSMSPIJRSJUKMM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.72, ALogP 4.64, HBA 4, HBD 3, PSA 98.04, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)C(c1cccc(F)c1)CC(=O)N2
InChIKey: TXHKVDZTLFAROK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.32, ALogP 3.32, HBA 3, HBD 1, PSA 47.56, QED 0.95
Compound (SMILES): CCCC(c1nnnn1Cc1ccc(F)cc1)N1CCN(C)CC1
InChIKey: MGONWCDNHUCAHL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.43, ALogP 1.95, HBA 6, HBD 0, PSA 50.08, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1
InChIKey: MQSPQRUFWOKPAZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.47, ALogP 3.96, HBA 6, HBD 2, PSA 127.64, QED 0.42
Compound (SMILES): c1ccc2c(c1)OCC(CNc1[nH]cnc3ncnc1-3)O2
InChIKey: KEQSBMDPEZPFFR-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 283.29, ALogP 1.56, HBA 6, HBD 2, PSA 84.95, QED 0.76
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: VDQGWDJNAAYOFI-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 394.43, ALogP 3.11, HBA 6, HBD 1, PSA 78.79, QED 0.65
Compound (SMILES): COc1ccc2c(c1)CC/C(=C/c1cc(OC)c(OC)c(OC)c1)C2=O
InChIKey: GTQGSTZAKMIEOF-DHDCSXOGSA-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 354.4, ALogP 3.93, HBA 5, HBD 0, PSA 53.99, QED 0.76
Compound (SMILES): Cc1ccc2nc3sc(C(=O)NCc4ccco4)c(N)c3cc2c1
InChIKey: NVNWOBGBTSHUKY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.4, ALogP 3.86, HBA 5, HBD 2, PSA 81.15, QED 0.59
Compound (SMILES): Cc1sc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1
InChIKey: ZDOJDOMDUGTWHV-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 438.55, ALogP 4.41, HBA 4, HBD 3, PSA 109.49, QED 0.58
Compound (SMILES): Cc1cc(C)cc(-n2ccnc2S)c1
InChIKey: KSNYAJMBIWXLIT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 204.3, ALogP 2.78, HBA 3, HBD 1, PSA 17.82, QED 0.71
Compound (SMILES): Cc1cc(C)n2cc(CSc3nnc(-c4ccccc4)o3)nc2n1
InChIKey: MIRVNUSRRUUDBP-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 337.41, ALogP 3.69, HBA 7, HBD 0, PSA 69.11, QED 0.53
Compound (SMILES): COc1ccccc1CNC(=O)CSc1ccc(-c2cccs2)nn1
InChIKey: QYPIGBGURTTXQR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.49, ALogP 3.62, HBA 6, HBD 1, PSA 64.11, QED 0.64
Compound (SMILES): CCOc1ccc(NC(=S)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1
InChIKey: VLMJJPHKBUTUFJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.56, ALogP 5.14, HBA 4, HBD 1, PSA 40.88, QED 0.52
Compound (SMILES): CCOC(=O)CCNC(=O)CCc1nnc(CCCc2ccccc2)o1
InChIKey: JGMFIMNPSNUCOK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.43, ALogP 2.25, HBA 6, HBD 1, PSA 94.32, QED 0.62
Compound (SMILES): Clc1ccc(SCCCN2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: ULIOFEVZSQAPII-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 269.84, ALogP 4.31, HBA 2, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): CCOC(=O)c1sc(Nc2nc3c(F)cccc3s2)cc1C
InChIKey: SQUGXPCHJRAJLW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.41, ALogP 4.73, HBA 6, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): O=C(NNC(=S)NC1CC2CCC1C2)c1ccc(Cl)cc1
InChIKey: AMBCFOKGIINHKS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.85, ALogP 2.64, HBA 2, HBD 3, PSA 53.16, QED 0.58
Compound (SMILES): CCOC(=O)C(C(=O)OCC)C(Nc1ccc(Br)cc1)c1ccccc1
InChIKey: DCRYBRSBDRXGGB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.3, ALogP 4.34, HBA 5, HBD 1, PSA 64.63, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccncc2)c1
InChIKey: MXDKSPIATPUIKR-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 402.52, ALogP 2.96, HBA 5, HBD 1, PSA 82.61, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cccc2c1C(=O)N(Cc1ccccn1)C2
InChIKey: NOIYZPYVFCRNHE-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 361.38, ALogP 3.63, HBA 3, HBD 1, PSA 62.3, QED 0.77
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)NCCOc2ccccc2)cc1
InChIKey: DTGAWPFCSNMFGI-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 360.44, ALogP 2.17, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): O=C(NNC(=O)C1COc2ccccc2O1)c1cccc([N+](=O)[O-])c1
InChIKey: OUQQTWMZHPEXIL-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 343.3, ALogP 1.2, HBA 6, HBD 2, PSA 119.8, QED 0.64
Compound (SMILES): O=C(N/C(=C\c1ccccc1)C(=O)N1CCCCC1)c1ccc(Br)o1
InChIKey: GQZPLRJZYVXWOB-SQFISAMPSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 403.28, ALogP 3.83, HBA 3, HBD 1, PSA 62.55, QED 0.79
Compound (SMILES): C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1
InChIKey: XERLWSHWQJGXRK-PJNHKDOVSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 476.53, ALogP 2.86, HBA 6, HBD 2, PSA 123.32, QED 0.62
Compound (SMILES): O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: CZLJDQAQFFSBHF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.39, ALogP 3.84, HBA 6, HBD 2, PSA 118.25, QED 0.39
Compound (SMILES): COc1ccc(N2C(=O)C(O)C2c2ccc(C)cc2)cc1
InChIKey: JVIVBZDRANIEGL-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 283.33, ALogP 2.45, HBA 3, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): CCCCOc1ccc(NC(=O)CSc2cccc3cccnc23)cc1
InChIKey: BOZPPRLSAAIUSW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.49, ALogP 5.14, HBA 4, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): CCCc1cc(O)n2nc(NCc3c(Cl)cccc3Cl)nc2n1
InChIKey: FHZOSYAJYRBVKM-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 352.23, ALogP 3.7, HBA 6, HBD 2, PSA 75.34, QED 0.73
Compound (SMILES): O=C(CCCOc1ccccc1)NC(=S)Nc1ccccc1
InChIKey: OXNGNGYDRRGZDA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.41, ALogP 3.36, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2
InChIKey: DHARASOEVYMOFQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 505.35, ALogP 3.63, HBA 7, HBD 1, PSA 88.54, QED 0.6
Compound (SMILES): COCCCN=C(S)Nc1ccc(N2CCCCC2)cc1
InChIKey: TXYKRLIDXKTMGP-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 307.46, ALogP 3.41, HBA 3, HBD 2, PSA 36.86, QED 0.37
Compound (SMILES): CCOc1ccc(-c2[nH]ncc2Oc2cccc(OC)c2)c(O)c1
InChIKey: SRODNTOLPJXVKW-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 326.35, ALogP 3.98, HBA 5, HBD 2, PSA 76.6, QED 0.72
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3cccs3)C(S)=NCC3CCCO3)cc2c1
InChIKey: JRZGSODQOHESPX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.59, ALogP 4.48, HBA 6, HBD 2, PSA 67.18, QED 0.32
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nnnn1-c1cc(C)ccc1C
InChIKey: OZOWWFCWWDDSOW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 349.42, ALogP 1.05, HBA 8, HBD 1, PSA 99, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1OC
InChIKey: WQFWLPFTUVYYOL-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 342.4, ALogP 4.98, HBA 4, HBD 0, PSA 44.24, QED 0.52
Compound (SMILES): O=C(COc1ccccc1)Nc1nc2cc3c(cc2s1)OCCO3
InChIKey: OLWFCHTXJOPXRD-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 342.38, ALogP 3.09, HBA 6, HBD 1, PSA 69.68, QED 0.79
Compound (SMILES): COc1ccc(C(=O)NCCc2cccc(Cl)c2)cc1OC1CCN(C(C)=O)CC1
InChIKey: WNHFWQNYMMFPSF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.93, ALogP 3.71, HBA 4, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): COC(=O)c1ccc(=O)n(Cc2ccc3c(c2)OCO3)c1
InChIKey: YXAZDMOLABOJGK-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 287.27, ALogP 1.41, HBA 6, HBD 0, PSA 66.76, QED 0.8
Compound (SMILES): Cc1nn(CCOc2ccccc2)c(=O)n1-c1ccccc1F
InChIKey: SNNKFWKQLUZWTD-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 313.33, ALogP 2.56, HBA 5, HBD 0, PSA 49.05, QED 0.73
Compound (SMILES): CCN=C(S)N1CCN(CC)CC1.O=C(O)C(=O)O
InChIKey: IXCZCLCMKLAAEK-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 201.34, ALogP 0.93, HBA 2, HBD 1, PSA 18.84, QED 0.41
Compound (SMILES): Cc1nc(NC(=O)COC(=O)C2=NNC(=O)CC2)c(Cl)cc1Cl
InChIKey: QCJVHIJEEBIDAA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.17, ALogP 1.44, HBA 6, HBD 2, PSA 109.75, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(CC(O)COCc3ccccc3)CC2)cc1.Cl
InChIKey: DICGEVCOAKLCBX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.47, ALogP 2.39, HBA 5, HBD 1, PSA 45.17, QED 0.79
Compound (SMILES): CNc1nc(C(=O)O)nc(N2CCOCC2)n1
InChIKey: QIOLAVQNPVTVCM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 239.24, ALogP -0.55, HBA 7, HBD 2, PSA 100.47, QED 0.72
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)cc1OC
InChIKey: POVUTCBVLJHFTQ-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.62, ALogP 5.1, HBA 5, HBD 1, PSA 50.8, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)NCCCN2CCOCC2)cc1N1CCCC1=O
InChIKey: OLDSXEYZPZTVHI-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 345.44, ALogP 1.57, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): c1ccc(-c2cnc(CSc3nnc4ccccn34)o2)cc1
InChIKey: XDFCSTPYQSTIRQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.37, ALogP 3.68, HBA 6, HBD 0, PSA 56.22, QED 0.54
Compound (SMILES): CSc1ccccc1C(=O)Nc1nc2ccccc2[nH]1
InChIKey: AOVZQWCSEYKCLO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.36, ALogP 3.54, HBA 3, HBD 2, PSA 57.78, QED 0.72