lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc(O)cc(-c2ccccc2)n1
InChIKey: JHUVPLDGVKMEQP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.43, ALogP 3.89, HBA 5, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): Cc1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c2ccccc2n1
InChIKey: AQTWTLGXKNLPQW-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 376.37, ALogP 2.91, HBA 6, HBD 1, PSA 94.59, QED 0.56
Compound (SMILES): CC(=O)Nc1coc2ccc(Br)cc12
InChIKey: HZXFGTDABMGNSB-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 254.08, ALogP 3.15, HBA 2, HBD 1, PSA 42.24, QED 0.85
Compound (SMILES): CN(C)C(=O)C1c2ccccc2-c2ccccc2CS1(=O)=O
InChIKey: ZTYDDYSLKHCUNY-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 315.39, ALogP 2.41, HBA 3, HBD 0, PSA 54.45, QED 0.81
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccccc2Cl)Oc2ccccc21
InChIKey: NPKMZYHZXCDDSR-DHDCSXOGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.74, ALogP 3.19, HBA 3, HBD 1, PSA 66.84, QED 0.88
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccco1)c1cccs1
InChIKey: NHRHDXBPINCSKX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.41, ALogP 4.29, HBA 3, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: TYNXIZLQXIBWGQ-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 368.37, ALogP 2.9, HBA 4, HBD 3, PSA 112.57, QED 0.66
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: MQSQAOHORIKLKK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.9, ALogP 2.42, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2CCSc2ncccn2)n(C)c1=O
InChIKey: ZXURCMPGNYBLEV-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 492.61, ALogP 1.34, HBA 11, HBD 0, PSA 94.08, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)C2C3CC/C=C\CCC32)cc1
InChIKey: IMMWUAGAFWRTBP-IHWYPQMZSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 271.36, ALogP 3.63, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cn1nc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c2ccccc2c1=O
InChIKey: QAPVZNXJIOCSII-LFIBNONCSA-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 438.51, ALogP 1.69, HBA 6, HBD 0, PSA 92.58, QED 0.62
Compound (SMILES): CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(OC)cc2)cc1
InChIKey: MTNXLQJCUPZLTI-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 375.43, ALogP 4.26, HBA 5, HBD 1, PSA 63.69, QED 0.7
Compound (SMILES): O=C(NCc1ccco1)c1ccc(CNc2c(N3CCCCC3)c(=O)c2=O)cc1
InChIKey: JCUYLMUAKDKCAT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.44, ALogP 2.41, HBA 6, HBD 2, PSA 91.65, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(C(c2cccs2)C(C)NC(=O)c2cccs2)CC1
InChIKey: JYRPPMBVPIGWJP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.62, ALogP 4.5, HBA 6, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCc1ccccn1
InChIKey: FGSAUUFFMYWXEE-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 364.41, ALogP 1.22, HBA 5, HBD 2, PSA 93.09, QED 0.66
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NCc2cccs2)ccc1OCC#N
InChIKey: LLOGLJNRXXYCSY-FNORWQNLSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 386.43, ALogP 2.53, HBA 7, HBD 1, PSA 97.65, QED 0.53
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(=O)oc2)cc1OC
InChIKey: DTGWOVGBZINLQY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 289.29, ALogP 1.59, HBA 5, HBD 1, PSA 77.77, QED 0.9
Compound (SMILES): COc1cc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc(OC)c1OC
InChIKey: KEZQYUHXJYFLBJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.44, ALogP 1, HBA 9, HBD 3, PSA 133.75, QED 0.59
Compound (SMILES): CN1CCN(C(=O)c2cc(COc3ccccc3)on2)[C@@H](c2ccccc2)C1
InChIKey: XBMHECAPNWZCQH-OAQYLSRUSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.44, ALogP 3.38, HBA 5, HBD 0, PSA 58.81, QED 0.68
Compound (SMILES): Cn1c(SCC(=O)NCc2ccccc2)nnc1C1CC1
InChIKey: HMHCOVBOGBHPIW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.4, ALogP 2.1, HBA 5, HBD 1, PSA 59.81, QED 0.83
Compound (SMILES): COc1ccc(N2CCN(C(=O)CN3C(=O)NC(c4ccc(OC)cc4)(c4ccc(OC)cc4)C3=O)CC2)cc1
InChIKey: XXQKEGBBMUKFEH-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 544.61, ALogP 2.86, HBA 7, HBD 1, PSA 100.65, QED 0.44
Compound (SMILES): Cl.Clc1ccc(COc2ccccc2CNCc2cccnc2)cc1
InChIKey: NOKCUNOSERPQHO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.84, ALogP 4.6, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): Cc1cc(C(F)(F)F)nn1CC(=O)NN=C(S)Nc1ccc(Cl)cc1
InChIKey: UJELFSAXQCYYTD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.81, ALogP 3.29, HBA 4, HBD 3, PSA 71.31, QED 0.32
Compound (SMILES): Cc1cccc(N=C(S)NN=C(S)NC2CCCCC2)c1C
InChIKey: BEXURYLWWMYMQX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.53, ALogP 3.93, HBA 2, HBD 4, PSA 48.78, QED 0.29
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCN(c3ccccc3O)CC2)nc1
InChIKey: NZFUBWWCWIPTRM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 390.51, ALogP 2.14, HBA 6, HBD 1, PSA 76.98, QED 0.81
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)Cc1ccc(Cl)cc1Cl
InChIKey: TVAGLUHDGWSDAV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 361.23, ALogP 2.7, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): CCOc1ccc([N+](=O)[O-])c(N)c1
InChIKey: NWTQJQSOCJKTDD-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 182.18, ALogP 1.58, HBA 4, HBD 1, PSA 78.39, QED 0.44
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)N3CCN(c4ccccc4)CC3)no2)cc1C
InChIKey: DUVGGSWFHYPJLX-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 391.47, ALogP 3.83, HBA 5, HBD 0, PSA 58.81, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(=O)n(CC(=O)Nc3nnc(C(C)C)s3)n2)cc1OC
InChIKey: RUDUFEHJELFBNE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.48, ALogP 2.54, HBA 9, HBD 1, PSA 108.23, QED 0.63
Compound (SMILES): CCc1ccc[n+](-c2[n-]c(=O)sc2C=NNC(=O)CCn2c3ccccc3c3ccccc32)c1
InChIKey: CTOPDRKAONZSSR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.57, ALogP 3.55, HBA 5, HBD 1, PSA 81.44, QED 0.22
Compound (SMILES): CCCCn1nc2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)ccc2c1OCC
InChIKey: FVXQTTRTAAJDQD-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 435.45, ALogP 5.06, HBA 5, HBD 1, PSA 65.38, QED 0.51
Compound (SMILES): Cc1cc(C)cc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)c1
InChIKey: MVPYRNAORCHANT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.42, ALogP 3.43, HBA 4, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): CCNS(=O)(=O)c1cc(OC)c(Cl)cc1OC
InChIKey: CDGJESUWFZJOIP-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 279.75, ALogP 1.66, HBA 4, HBD 1, PSA 64.63, QED 0.89
Compound (SMILES): COc1ccc(CC(=O)NC(CC(=O)O)c2ccc(OC)cc2)cc1
InChIKey: UDGBSSTULRPTIY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.38, ALogP 2.58, HBA 4, HBD 2, PSA 84.86, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCc2nc3ccccc3s2)cc1
InChIKey: ZHFXFSLPAKELJA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 411.48, ALogP 3.76, HBA 6, HBD 2, PSA 97.39, QED 0.58
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C/Nc3ccccc3N)C2=O)c1
InChIKey: SLKVYJMIYBBTTG-RAXLEYEMSA-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 336.35, ALogP 2.16, HBA 5, HBD 3, PSA 104.53, QED 0.45
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)C1COc2ccccc2O1
InChIKey: RDOZZKMGMCJBJF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.43, ALogP 2.61, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccco3)n2)cc1
InChIKey: KCHAKOYZRNLBPU-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 461.57, ALogP 5.36, HBA 7, HBD 1, PSA 88.15, QED 0.36
Compound (SMILES): COc1ccc(CCNC(=O)c2cccs2)cc1
InChIKey: FYKMFHQLMBNVLL-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 261.35, ALogP 2.73, HBA 3, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(F)cc1
InChIKey: ZCNQTZJBUZNGOP-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 312.3, ALogP 1.74, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): COc1ccc(CC(C)N2CCN(c3ccccc3)CC2)cc1OC
InChIKey: QBFRAAGQDDTWNG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.47, ALogP 3.46, HBA 4, HBD 0, PSA 24.94, QED 0.8
Compound (SMILES): Cl.O=C(CN1CCOCC1)NC1C2CC3CC(C2)CC1C3
InChIKey: BGBBBTWVHQHGOG-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 278.4, ALogP 1.26, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)C(c1c(O)n(CCc3ccccc3)c(=S)[nH]c1=O)NCC2
InChIKey: VXIAXDWKYJMSQQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.54, ALogP 3.11, HBA 7, HBD 3, PSA 88.51, QED 0.51
Compound (SMILES): COc1cc(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)c(OC)cc1Cl
InChIKey: RWFRVUBWDMQXDR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 413.23, ALogP 4.28, HBA 5, HBD 1, PSA 69.15, QED 0.79
Compound (SMILES): CC[n+]1c(/C=C2/C=CN(CCCS(=O)(=O)[O-])c3ccccc32)sc2ccccc21
InChIKey: NWFOOWBBBGNCKO-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 12267 nM (pChEMBL 4.909999847412109)
Descriptors: MW 426.56, ALogP 4.02, HBA 5, HBD 0, PSA 64.32, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(C#N)c(O)nc2N)cc1
InChIKey: PZJLBCXLHBHVIV-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 289.32, ALogP 1.38, HBA 6, HBD 2, PSA 117.07, QED 0.86
Compound (SMILES): O=C1CCCc2c1nc(-c1cccc(Cl)c1)n2O
InChIKey: LEBAYWLUMGYWRX-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 262.7, ALogP 2.96, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): COc1c(Cl)cc(-c2noc(C)c2C(=O)NCc2ccc3c(c2)OCO3)cc1Cl
InChIKey: HIDIBUHVARWQKY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.26, ALogP 4.62, HBA 6, HBD 1, PSA 82.82, QED 0.63
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccc(OCc3ccccc3)c2)cc1CSCC(=O)O
InChIKey: ARMMUHBKBQDJQN-ZRDIBKRKSA-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 448.54, ALogP 5.49, HBA 5, HBD 1, PSA 72.83, QED 0.31
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1
InChIKey: XMGUJKQJZQYNHF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.36, ALogP 3.55, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1)N1CCc2ccccc2C1
InChIKey: IKGUNVSVNAIALG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.41, ALogP 1.55, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Cc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc(Br)c2cccnc12
InChIKey: NEUPISODXRZESQ-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 413.2, ALogP 4.16, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(NCCCN(C)C)cc(C)nc21
InChIKey: FRCBPVYVBMBMGR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.42, ALogP 2.57, HBA 6, HBD 1, PSA 58.35, QED 0.73
Compound (SMILES): NC(=O)COC(=O)c1cc(O)nc2ccccc12
InChIKey: KKXVSPHCWGZISI-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 246.22, ALogP 0.58, HBA 5, HBD 2, PSA 102.51, QED 0.77
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1ccco1
InChIKey: CZOLJPVMCCCRAX-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 223.3, ALogP 2.48, HBA 5, HBD 1, PSA 43.85, QED 0.81
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3ccccc3F)cc12
InChIKey: JRBRAHPRSHDEIF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.45, ALogP 3.69, HBA 4, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: RNFIGXQSDZBODZ-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 460.56, ALogP 3.53, HBA 5, HBD 2, PSA 115.04, QED 0.46
Compound (SMILES): Cc1ccc(CNC(=O)C2(c3cccs3)CCOCC2)cc1
InChIKey: QYOACOLTKNZHHQ-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 315.44, ALogP 3.42, HBA 3, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): OC(COc1cccc2ccccc12)CN1CCN(c2ccccc2)CC1
InChIKey: FJGNASVMAWJPOS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.47, ALogP 3.4, HBA 4, HBD 1, PSA 35.94, QED 0.73
Compound (SMILES): CC(=O)c1c(O)c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: AFOGJAQGTIJRSW-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 319.36, ALogP 3.72, HBA 4, HBD 1, PSA 59.3, QED 0.75
Compound (SMILES): O=C(CCCCCCC(=O)c1ccccc1)c1ccccc1
InChIKey: CINBVJFQJOIPLC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.39, ALogP 5.09, HBA 2, HBD 0, PSA 34.14, QED 0.48
Compound (SMILES): CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cccc3cnccc23)CC1
InChIKey: IPPZMTWLYBHXSZ-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 418.54, ALogP 4.63, HBA 5, HBD 0, PSA 51.66, QED 0.52
Compound (SMILES): CC(=O)c1cnc(SCC(=O)O)nc1C
InChIKey: FERRUCSHSCFFPP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 226.26, ALogP 1.16, HBA 5, HBD 1, PSA 80.15, QED 0.47
Compound (SMILES): COc1ccc2c(c1)nc1n2CN(CC2CCCO2)CN1Cc1ccccc1
InChIKey: UPEJPPWFTGSHOP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.48, ALogP 3.46, HBA 6, HBD 0, PSA 42.76, QED 0.68
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1
InChIKey: FKKUQQDCWQLGOI-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 427.6, ALogP 4.39, HBA 6, HBD 0, PSA 55.2, QED 0.43
Compound (SMILES): CC(=O)c1ccc(-n2nnnc2SCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: HTNVJMMMLUOUPJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 440.49, ALogP 1.53, HBA 9, HBD 0, PSA 114.43, QED 0.42
Compound (SMILES): O=C(c1ccco1)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIKey: JUIJVKKVWVXVLH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.77, ALogP 3.03, HBA 3, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): O=C(CCC1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1)N1CCN(c2ccccn2)CC1
InChIKey: YHFAXGOFIYZONS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.57, ALogP 3.54, HBA 4, HBD 1, PSA 72.54, QED 0.65
Compound (SMILES): CCOc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc3ccccn3)C2=S)cc1
InChIKey: GFYCMVDZOFFDMP-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 460.56, ALogP 4.01, HBA 5, HBD 1, PSA 74.77, QED 0.51
Compound (SMILES): COc1ccc2sc(NC(=O)CC(C)C)nc2c1
InChIKey: JFJCXZVYYHCHFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 264.35, ALogP 3.29, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): CCCCC1(C)NC(=O)c2c(C)sc(C(=O)OCC)c2N1
InChIKey: ZWQSKLZHURAMLP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.42, ALogP 3.29, HBA 5, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O
InChIKey: LLPOHAFEXLIOCN-JLHYYAGUSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 367.32, ALogP 2.5, HBA 6, HBD 1, PSA 122.76, QED 0.28
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: PSPNTUAIJKUCIA-AMGIVPHBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 475.59, ALogP 4.72, HBA 5, HBD 3, PSA 96.47, QED 0.44
Compound (SMILES): COc1cc(C2NC(=O)c3ccccc3O2)cc(OC)c1OC
InChIKey: FDNNIPRDWWXVPS-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 315.33, ALogP 2.53, HBA 5, HBD 1, PSA 66.02, QED 0.94
Compound (SMILES): CC(Nc1ccc2c(c1)OCCO2)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: IKQLOQFICZURLI-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 342.35, ALogP 2.63, HBA 6, HBD 2, PSA 78.05, QED 0.89
Compound (SMILES): O=C(CCC(=O)OCC(=O)c1ccc(F)cc1)NC1CCCCC1
InChIKey: PCUOQDCXKJMJRP-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 335.38, ALogP 2.78, HBA 4, HBD 1, PSA 72.47, QED 0.61
Compound (SMILES): Cc1cc(C)nc(/N=C(\N)Nc2cccc(N)c2)n1
InChIKey: XGQAWNOUOJVCQF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Counter Screen for TR3-Based Bcl-B Inhibitors: Fluorescence Polarization Bcl-B/FITC-Bim-BH3 Assay. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 256.31, ALogP 1.73, HBA 4, HBD 3, PSA 102.21, QED 0.43
Compound (SMILES): Cc1ccc(SC(C)c2nc(-c3cccnc3)no2)cc1
InChIKey: FVDMVUKTKDYNSY-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 297.38, ALogP 4.29, HBA 5, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: CRGGZROSUFGGFE-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 305.46, ALogP 4.47, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): Cc1ccc(Cn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1
InChIKey: GAWQZABYLQWSJD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.55, ALogP 4.42, HBA 7, HBD 1, PSA 90.87, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(SC)cc1)CC(=O)N2
InChIKey: ISCKSHJFWWLCCQ-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 329.42, ALogP 3.9, HBA 4, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CCOc1cc(C(=O)OCC(=O)Nc2c(C)cccc2C)ccc1OCC(=O)N1CCOCC1
InChIKey: LWQZFYDTRUDZNO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 470.52, ALogP 2.74, HBA 7, HBD 1, PSA 103.4, QED 0.56
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(F)cc3)cc2)nc(OC)n1
InChIKey: ATQHCZASBYZGEI-QXMHVHEDSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 458.47, ALogP 3.24, HBA 8, HBD 2, PSA 119.51, QED 0.37
Compound (SMILES): COn1c(SCc2ccccc2)nc2ccccc2c1=O
InChIKey: KFYHLWRFEZJPLJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.37, ALogP 2.75, HBA 5, HBD 0, PSA 44.12, QED 0.55
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(F)cc1
InChIKey: UTGATKUKFFHDSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.39, ALogP 2, HBA 5, HBD 1, PSA 88.85, QED 0.89
Compound (SMILES): O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: HIBZGDJLNANDFP-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 393.3, ALogP 4.78, HBA 3, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): Cc1cccc(-c2nc3c(c(SCC(=O)N4CCCC4)n2)COC(C)(C)C3)c1
InChIKey: IRRRJEPFSZGFIG-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 397.54, ALogP 4.02, HBA 5, HBD 0, PSA 55.32, QED 0.58
Compound (SMILES): CCOC(=O)CSC1=N/C(=C/c2ccc(-n3cncn3)cc2)C(=O)N1
InChIKey: QJSDRWMWIUVMCJ-NTUHNPAUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.4, ALogP 1.39, HBA 8, HBD 1, PSA 98.47, QED 0.64