lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2C2CCCN21
InChIKey: GMTQUPLCNPNNBD-MSRNWOCLSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 378.4, ALogP 2.66, HBA 4, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): CCOCc1nc(S)nc(O)c1Cc1ccc(OC(C)C)cc1
InChIKey: CBIQQLIAXBWGCW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.44, ALogP 3.39, HBA 6, HBD 2, PSA 64.47, QED 0.6
Compound (SMILES): Cc1cc(C(=O)NP(=O)(N2CC(C)OC(C)C2)N2CC(C)OC(C)C2)c(C)n1C1CC1
InChIKey: CVZNQQGNUCDXMD-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 452.54, ALogP 3.5, HBA 5, HBD 1, PSA 76.04, QED 0.69
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: JLJZUJACJNKDNP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.3, ALogP 2.8, HBA 6, HBD 2, PSA 118.46, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC(CCC(=O)NCc3ccccc3F)C2)s1
InChIKey: QFPQADXYCIPQRT-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 424.56, ALogP 3.69, HBA 4, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): CCOc1ccc(NC(=O)Cc2c(O)nc3ccccc3c2O)cc1
InChIKey: KWKSRBINUKPNIG-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 338.36, ALogP 3.23, HBA 5, HBD 3, PSA 91.68, QED 0.66
Compound (SMILES): O=C(O)CN=C(S)N(Cc1ccccc1)Cc1cccnc1
InChIKey: WMDILDCVCVZUMV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.4, ALogP 2.45, HBA 3, HBD 2, PSA 65.79, QED 0.49
Compound (SMILES): Cc1c(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)cccc1C(=O)O
InChIKey: PDHZOOJIRKOOTK-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 446.51, ALogP 2.49, HBA 7, HBD 2, PSA 129.56, QED 0.62
Compound (SMILES): c1ccc(N2CCOCC2)c(Nc2nc3ccccc3n3cnnc23)c1
InChIKey: FDOCNEHIXHHBSD-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 346.39, ALogP 2.86, HBA 7, HBD 1, PSA 67.58, QED 0.62
Compound (SMILES): C=CCN1CC2CC3(COc4cc(C)cc(C)c4)C=CC2(O3)C1=O
InChIKey: TUFWLXBTZQVWBE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.41, ALogP 2.79, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1cccc(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.Cl
InChIKey: UYFIXILLDDMAPE-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 489.57, ALogP 2.5, HBA 7, HBD 1, PSA 82.55, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)NC2CC2)cc1-n1cnnn1
InChIKey: CWSXBNNKQIZICC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.32, ALogP 0.11, HBA 7, HBD 1, PSA 99, QED 0.84
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: CJFDUIYFAFOGGV-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 450.5, ALogP 2.44, HBA 7, HBD 2, PSA 96.13, QED 0.56
Compound (SMILES): Cc1ccc(C2Nc3ccccc3N=C3CC(C)OC(O)=C32)cc1
InChIKey: KZXGPNGPOAPKEG-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 320.39, ALogP 4.81, HBA 4, HBD 2, PSA 53.85, QED 0.79
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CCC(=O)[O-])c1C.[Na+]
InChIKey: ZEXYRVMJPAIFSO-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.27, ALogP 1.83, HBA 3, HBD 2, PSA 79.39, QED 0.77
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NC(C)C)no1
InChIKey: ZXDLTTIBZDYKST-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 260.29, ALogP 2.49, HBA 4, HBD 1, PSA 64.36, QED 0.92
Compound (SMILES): Cc1nc(NS(=O)(=O)c2ccc(Cl)s2)c2c3c(sc2n1)CCCC3
InChIKey: PKPFRXYYRJSZGK-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 37547.1 nM (pChEMBL 4.420000076293945)
Descriptors: MW 399.95, ALogP 4.39, HBA 6, HBD 1, PSA 71.95, QED 0.71
Compound (SMILES): CCOC(=O)C1=CCN(Cc2ccccc2)CC1.Cl
InChIKey: FGCZOXGJFCPSAT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 245.32, ALogP 2.38, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=C(O)CSc1cc(C(=O)c2ccccc2O)cn2c(=O)c3c(-c4ccccc4)csc3nc12
InChIKey: DBGGLZDZRKKRJE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 488.55, ALogP 4.69, HBA 8, HBD 2, PSA 108.97, QED 0.26
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)c1
InChIKey: FPOHSOOKIGKLGZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 475.59, ALogP 3.44, HBA 7, HBD 1, PSA 105.67, QED 0.45
Compound (SMILES): CCOC(=O)CSC1=NN2CCS(=O)(=O)N=C2S1
InChIKey: CSEWTYMAYWDOCS-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 309.39, ALogP 0.3, HBA 8, HBD 0, PSA 88.4, QED 0.69
Compound (SMILES): COc1cccc2cc(C(=O)NC3CC4CCC3C4)oc12
InChIKey: PJQUPPUNYDSUNW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.34, ALogP 3.36, HBA 3, HBD 1, PSA 51.47, QED 0.94
Compound (SMILES): CCCCn1c(NS(=O)(=O)c2ccccc2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: RRABPWFMLNFGOQ-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 452.54, ALogP 4.36, HBA 7, HBD 1, PSA 103.18, QED 0.4
Compound (SMILES): Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCc1ccco1
InChIKey: QWSBPRLLENBFOH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.69, ALogP 2.77, HBA 4, HBD 1, PSA 60.06, QED 0.94
Compound (SMILES): O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1
InChIKey: XFUOBHWPTSIEOV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 284.31, ALogP 0.68, HBA 6, HBD 0, PSA 77.66, QED 0.53
Compound (SMILES): O=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1ccco1
InChIKey: ZAPLUEOHYPCJBK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 408.3, ALogP 4.29, HBA 5, HBD 2, PSA 67.16, QED 0.63
Compound (SMILES): CN1CCN(C(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIKey: IZDRIHHIVOELII-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 = 3559 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.31, ALogP 1.8, HBA 5, HBD 1, PSA 78.72, QED 0.66
Compound (SMILES): CCC(=O)/C=C1\Sc2ccccc2N1CC
InChIKey: TZGSCXHSZFIZQP-LCYFTJDESA-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 233.34, ALogP 3.44, HBA 3, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): C=CCN1C(=O)C2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c2ccccc21
InChIKey: ITYLJELEVJAONS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 490.51, ALogP 2.76, HBA 7, HBD 1, PSA 105.61, QED 0.34
Compound (SMILES): Cc1ccccc1N=C(NS(=O)(=O)c1cc(F)ccc1F)c1ccccc1
InChIKey: RYFRIUGWMAOOEI-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 386.42, ALogP 4.33, HBA 3, HBD 1, PSA 58.53, QED 0.54
Compound (SMILES): COc1ccc(C(CNC(=O)c2cccnc2SC)N2CCOCC2)cc1
InChIKey: BAZGLWUBBBAFBE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.51, ALogP 2.62, HBA 6, HBD 1, PSA 63.69, QED 0.74
Compound (SMILES): NC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cs1
InChIKey: DUOMVWQDIPEWDF-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 396.45, ALogP 1.27, HBA 7, HBD 1, PSA 126.85, QED 0.6
Compound (SMILES): CSc1ncccc1C(=O)OCC(=O)N(C)C
InChIKey: IDNJSODRHGOGBN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 254.31, ALogP 1.05, HBA 5, HBD 0, PSA 59.5, QED 0.59
Compound (SMILES): CC1(C)CN(c2ccccc2)N(C(=O)c2ccc(F)cc2)C1=O
InChIKey: GQOFEZUFPMFVTE-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 312.34, ALogP 3.26, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CCCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1
InChIKey: FBCCMDBQMNQOBX-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 340.41, ALogP 3.68, HBA 5, HBD 2, PSA 83.98, QED 0.74
Compound (SMILES): CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4cccc(F)c4)c3C2=O)CC1
InChIKey: UYWSKFLSHICYFF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.46, ALogP 3.65, HBA 4, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): CCCc1ccc(-c2cc(C(=O)NN3CCOCC3)c3ccccc3n2)cc1
InChIKey: BVMYNIUPRXUZKB-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 375.47, ALogP 3.83, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCn2nnc3ccccc32)c(C(=O)OCC)c1C
InChIKey: WZIVPELFECKVOQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.49, ALogP 3.18, HBA 9, HBD 1, PSA 112.41, QED 0.55
Compound (SMILES): Nn1c(Cc2cccc3ccccc23)nnc1SCc1ccc(Cl)c(Cl)c1
InChIKey: YOIDSXDOHVLDJM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 415.35, ALogP 5.34, HBA 5, HBD 1, PSA 56.73, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1
InChIKey: PHEHYVPQUHDIAN-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 304.39, ALogP 4.65, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): Cc1c(C(=O)Nc2nonc2-c2ccc(F)cc2)oc2ccc(F)cc12
InChIKey: YJYDFLYZSMZGNS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.3, ALogP 4.32, HBA 5, HBD 1, PSA 81.16, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: MYVFIJHTEDZQMG-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 338.39, ALogP 3.42, HBA 5, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): CCCOc1cccc(-c2nnc(NC(=O)c3ccco3)s2)c1
InChIKey: ZVEBWLORGFECHC-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 329.38, ALogP 3.84, HBA 6, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: ZLDVTHUSGPBRPP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.47, ALogP 2.88, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): O=C(CN1CCOc2ccccc21)NCc1ccco1
InChIKey: YHZFSPRBXKCBHR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.3, ALogP 1.79, HBA 4, HBD 1, PSA 54.71, QED 0.92
Compound (SMILES): CN1/C(=C\C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccccc21
InChIKey: ZNXVUAPDEBYIQD-ATVHPVEESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.46, ALogP 3.96, HBA 5, HBD 1, PSA 75.48, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)CSc2nc3cccnc3n2C)cc1
InChIKey: ARGURMNXUPDFRD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.38, ALogP 3.25, HBA 5, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCCCC3)c2C(=O)O)CO1
InChIKey: YCINXGMCDFSGDK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.44, ALogP 2.25, HBA 5, HBD 2, PSA 95.94, QED 0.78
Compound (SMILES): Cc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCC4CCCO4)s3)CC2=O)c1
InChIKey: UOJWUFGSPDQIGT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 475.6, ALogP 2.23, HBA 8, HBD 2, PSA 113.52, QED 0.44
Compound (SMILES): CCn1c(N=NO)nc2ccccc21
InChIKey: WWQJPGNROBKOJD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 190.21, ALogP 2.53, HBA 4, HBD 1, PSA 62.77, QED 0.58
Compound (SMILES): Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)c2cc(C)oc2C)c1
InChIKey: VXYDMAWBHRLVPS-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 363.46, ALogP 4.51, HBA 4, HBD 1, PSA 60.06, QED 0.74
Compound (SMILES): O=C(O)c1ccccc1-n1ncc2c1/C(=C/c1ccc(Cl)cc1)CC2
InChIKey: NUVXMGMEOOGUKG-SDNWHVSQSA-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 350.81, ALogP 4.71, HBA 3, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): Cc1cccc(NC2=NC(=O)/C(=C/C=C/c3ccco3)S2)c1
InChIKey: SQDCWOLXFMNZAJ-ZFBSGXTPSA-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 310.38, ALogP 4.23, HBA 4, HBD 1, PSA 54.6, QED 0.86
Compound (SMILES): CN1C(=O)NC(NC(=O)c2ccncc2)(C(F)(F)F)C1=O
InChIKey: MKPDUYUPBFHKGJ-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 302.21, ALogP 0.25, HBA 4, HBD 2, PSA 91.4, QED 0.77
Compound (SMILES): CCC(SCC(=O)OC)C(=O)Nc1nnc(C(C)C)s1
InChIKey: ZJPBWHPPKMQRKO-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 317.44, ALogP 2.28, HBA 7, HBD 1, PSA 81.18, QED 0.78
Compound (SMILES): O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2Cl)c1=O)NCc1ccco1
InChIKey: WWBGBTBVXPBERZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 483.93, ALogP 4.08, HBA 6, HBD 1, PSA 86.24, QED 0.36
Compound (SMILES): O=C(NC1CCCC1)c1ccc(C[S+]([O-])Cc2ccc(Cl)cc2)o1
InChIKey: NXYDAULGQQGKJZ-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 365.88, ALogP 4.05, HBA 3, HBD 1, PSA 65.3, QED 0.79
Compound (SMILES): CC(C)(C)NN=C(S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: QSYFDIUVXGGGDZ-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 372.52, ALogP 1.71, HBA 5, HBD 3, PSA 83.03, QED 0.32
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCN(Cc3ccc(OC)cc3OC)CC2)CC1.O=C(O)C(=O)O
InChIKey: ZPRIMRUOXYCMLA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 419.52, ALogP 2.22, HBA 6, HBD 0, PSA 71.55, QED 0.7
Compound (SMILES): Cc1ccnc(NC(=O)CCCc2c[nH]c3ccccc23)c1
InChIKey: OMILJXLDOORRQH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 293.37, ALogP 3.83, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(CCCSc1nc2ccccc2[nH]1)Nc1ccccc1
InChIKey: CRGWSPJDHFWSFJ-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 311.41, ALogP 4.07, HBA 3, HBD 2, PSA 57.78, QED 0.53
Compound (SMILES): N#Cc1c(-c2ccccc2Cl)cc(C2CC2)nc1N
InChIKey: RXENFGDYKSVIPJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 269.74, ALogP 3.73, HBA 3, HBD 1, PSA 62.7, QED 0.9
Compound (SMILES): CC(=O)c1cccc(OCC(O)CNCC2CCCCC2)c1
InChIKey: QQWQEQANLLNCQI-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 305.42, ALogP 2.8, HBA 4, HBD 2, PSA 58.56, QED 0.73
Compound (SMILES): CCOCCc1nnc(N)s1
InChIKey: BYEYSFBTZPXVQU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 173.24, ALogP 0.7, HBA 5, HBD 1, PSA 61.03, QED 0.68
Compound (SMILES): COC(=O)c1c(NC(=O)CN2CCC3(O)CCCCC3C2c2cc(OC)ccc2OC)sc(C)c1C
InChIKey: UELADTJVDCZMTL-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 516.66, ALogP 4.48, HBA 8, HBD 2, PSA 97.33, QED 0.52
Compound (SMILES): CN1CCC(C)(O)C2CCCCC21
InChIKey: OFUROGGOSSXCBF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 183.29, ALogP 1.63, HBA 2, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): CN1CCN(C(=O)C2=C[C@H](C3CCCCC3)C[C@H](OCc3ccc(CO)cc3)O2)CC1
InChIKey: ZSMKKCQOPNRRTC-LADGPHEKSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.57, ALogP 3.3, HBA 5, HBD 1, PSA 62.24, QED 0.75
Compound (SMILES): CCN(CC)Cc1nc(O)c2c(n1)-c1ccccc1CC2(CC)CC
InChIKey: NSGYIRUDWOZKRF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.48, ALogP 4.3, HBA 4, HBD 1, PSA 49.25, QED 0.85
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2cc[nH]n2)cc1OC
InChIKey: CFNNZWFCMGXNGQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.54, ALogP 4.01, HBA 5, HBD 2, PSA 96.55, QED 0.48
Compound (SMILES): CCC1CCCCN1CC(=O)Nc1cc(C)nn1-c1nc(C)cc(C)n1
InChIKey: KZSQCGZLJNNWQQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.47, ALogP 2.79, HBA 6, HBD 1, PSA 75.94, QED 0.89
Compound (SMILES): O=C(c1cnc2ccccc2n1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: JEDTXUYWBFTRGV-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71417 nM (pChEMBL 4.145999908447266)
Descriptors: MW 387.37, ALogP 3.01, HBA 5, HBD 0, PSA 62.22, QED 0.68
Compound (SMILES): N#Cc1cccnc1N1CCN(C(=O)c2ccco2)CC1
InChIKey: SCLGMRVBECDXGE-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 282.3, ALogP 1.51, HBA 5, HBD 0, PSA 73.37, QED 0.83
Compound (SMILES): O=C(NC1CC1)c1ccc2c(c1)ncn2C1CCCC1
InChIKey: CZZJIBJHFKXWRW-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 269.35, ALogP 3.04, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccccc1
InChIKey: BZEDZDVGZYOXOA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.56, ALogP 3.6, HBA 6, HBD 1, PSA 94.17, QED 0.53
Compound (SMILES): CN(C)CCNS(=O)(=O)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1
InChIKey: AXZKBTZTOYIHSX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.47, ALogP 2.13, HBA 6, HBD 1, PSA 95.79, QED 0.57
Compound (SMILES): CC(C)(C)N(CC(=O)NC1CCCCC1)C(=O)C[S+]([O-])CC(=O)Nc1ccc(F)cc1
InChIKey: LMHHEYWNYLRNCQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 453.58, ALogP 2.59, HBA 4, HBD 2, PSA 101.57, QED 0.59
Compound (SMILES): Cc1cc(C)cc(NC(=O)CCn2ccnc2C)c1
InChIKey: BAEHHTPDWVEYIS-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 257.34, ALogP 2.84, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1CCc1ccccc1
InChIKey: XQLOEFVXAYYJBU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.52, ALogP 4.82, HBA 6, HBD 1, PSA 72.95, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1
InChIKey: DIFBWLKLJKGVGQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 293.32, ALogP 3.52, HBA 3, HBD 1, PSA 59.16, QED 0.59
Compound (SMILES): COc1cc(SC)ccc1C(=O)NCCCOC(C)C
InChIKey: SOIVNNZHOZKFPG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.42, ALogP 2.96, HBA 4, HBD 1, PSA 47.56, QED 0.59
Compound (SMILES): CCCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CUDCGKGTLQSQPS-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 381.84, ALogP 3.61, HBA 4, HBD 2, PSA 100.54, QED 0.8
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1ccc(C(=O)O)cc1
InChIKey: GAJGRWLEDSRNII-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.51, ALogP 5.41, HBA 6, HBD 2, PSA 101.41, QED 0.24
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cc3c(C)nn(-c4ccccc4Cl)c3s2)s1
InChIKey: UGWCZROVQJHDFH-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 445.95, ALogP 5.54, HBA 7, HBD 1, PSA 73.22, QED 0.41
Compound (SMILES): CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC
InChIKey: DMUAPQTXSSNEDD-ARNTXJTDSA-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 813.98, ALogP 2.77, HBA 16, HBD 3, PSA 206.05, QED 0.15
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCCN2CCOCC2)[nH]n1
InChIKey: DTDRJVSWCPYZFH-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 498.63, ALogP 3.1, HBA 9, HBD 2, PSA 105.14, QED 0.28
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(O)oc3c2)cc1
InChIKey: SSDDVTVCIMSBTR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.34, ALogP 2.12, HBA 7, HBD 2, PSA 118.73, QED 0.69
Compound (SMILES): COc1cc(C(=O)Nn2c(CC(C)C)nc3ccccc3c2=O)cc(OC)c1OC
InChIKey: ZAJNUXUVLGVLHA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.46, ALogP 3, HBA 7, HBD 1, PSA 91.68, QED 0.64
Compound (SMILES): COCCN1CCN(Cc2c[nH]nc2-c2cc3ccccc3o2)CC1
InChIKey: UIWYHMVUPWJPHK-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 340.43, ALogP 2.59, HBA 5, HBD 1, PSA 57.53, QED 0.75
Compound (SMILES): C=CCSc1cc(C)nc2c(-c3ccccc3)c(C)nn12
InChIKey: KYOHXCBOWMCKLJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 295.41, ALogP 4.29, HBA 4, HBD 0, PSA 30.19, QED 0.41
Compound (SMILES): Cc1ccccc1C(=O)N(Cc1nc(O)c2ccccc2n1)C1CCCC1
InChIKey: SRQKJMDTOZLTFR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.45, ALogP 4.23, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): Cc1ccc(-c2csc3nc4c5ccccc5c(NCCCN(C)C)nn4c(=O)c23)cc1
InChIKey: QOPHDNPCVKIJEJ-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 443.58, ALogP 4.8, HBA 7, HBD 1, PSA 62.53, QED 0.3
Compound (SMILES): CCCCOP(=O)(OCCCC)/C(C#N)=C(/C)O
InChIKey: ZCFQLYVHSVOOTQ-QXMHVHEDSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.29, ALogP 4.13, HBA 5, HBD 1, PSA 79.55, QED 0.3
Compound (SMILES): C=CCn1c(-c2ccc(OC)cc2)nc2nc3ccccc3nc21
InChIKey: DOUNZACGOPZDNA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 3.84, HBA 5, HBD 0, PSA 52.83, QED 0.54