lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2Cc2ccccc2)no1
InChIKey: KNDVOAMVMMCGKC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.34, ALogP 3.83, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): COC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1ccc(Br)cc1
InChIKey: XCEPUNDVELIMNQ-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 417.26, ALogP 3.31, HBA 4, HBD 2, PSA 76.66, QED 0.73
Compound (SMILES): Cc1cc(C)c2nc(O)c(CN(Cc3nnnn3C3CCCC3)C3CCCCC3)cc2c1
InChIKey: CUPFEVITWBPIFQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.59, ALogP 4.99, HBA 7, HBD 1, PSA 79.96, QED 0.59
Compound (SMILES): Brc1ccc(C2CC(c3ccccc3)=Nc3ccccc3N2)cc1
InChIKey: PFAGPSGXTCTBJV-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 377.29, ALogP 6.13, HBA 2, HBD 1, PSA 24.39, QED 0.57
Compound (SMILES): O=C(Cn1c(S)nc2ccccc21)c1ccccc1
InChIKey: ZXZUKMKQRJQVRX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.34, ALogP 3.21, HBA 4, HBD 1, PSA 34.89, QED 0.58
Compound (SMILES): CC(C)N1C(=O)S/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)C1=O
InChIKey: WQHADTMSSICYEN-MDWZMJQESA-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 331.4, ALogP 2.32, HBA 6, HBD 0, PSA 64.31, QED 0.79
Compound (SMILES): O=C(CCCO)NC1Cc2ccccc2C1
InChIKey: LMTNHPKUXTWSKK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 219.28, ALogP 1.04, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): N#C/C(=C(/O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1nc2ccccc2s1
InChIKey: ZWMNOZAEWUPYGZ-RGEXLXHISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.39, ALogP 5.41, HBA 7, HBD 1, PSA 113.19, QED 0.22
Compound (SMILES): C=CCOc1c2ccc(C(=O)NCc3ccc(OC)cc3)cc2nn1C
InChIKey: KZJURKOYMNWKIS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.41, ALogP 3.08, HBA 5, HBD 1, PSA 65.38, QED 0.66
Compound (SMILES): O=C(Nc1nc2c(Br)cc(Br)cc2c(=O)s1)c1ccco1
InChIKey: YRYLDBALBPBKPD-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 430.08, ALogP 4.03, HBA 5, HBD 1, PSA 72.2, QED 0.67
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3[nH]ncc3c2)cc1
InChIKey: ZOIZKDTYLJOHIP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 281.32, ALogP 3.21, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(F)cc(F)c2)c(=O)n(C)c1=O
InChIKey: VJXPVUIJSFYNDD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.36, ALogP 1.1, HBA 8, HBD 1, PSA 113.39, QED 0.58
Compound (SMILES): CC1CN(S(=O)(=O)c2cccc(C(=O)OC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)c2)CC(C)O1
InChIKey: QPMFXWSJXYYODK-QOCHGBHMSA-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 496.55, ALogP 3.01, HBA 8, HBD 2, PSA 145.61, QED 0.3
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)CC2CCOCC2)c1
InChIKey: ICMKMUAHBHQJPL-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 389.5, ALogP 1.27, HBA 5, HBD 1, PSA 71.11, QED 0.76
Compound (SMILES): COc1c(C)cc(C(=O)C2CCCN(Cc3cnc(N4CCOCC4)s3)C2)cc1C
InChIKey: MWYPTHZYNVYHFI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 429.59, ALogP 3.7, HBA 7, HBD 0, PSA 54.9, QED 0.65
Compound (SMILES): Cc1cccc(N=C(S)NC2CCCC2)n1
InChIKey: DCMQGMUVRWPDQQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 235.36, ALogP 2.84, HBA 2, HBD 2, PSA 37.28, QED 0.47
Compound (SMILES): Cc1ccc(OCCC(=O)OCC(=O)N2c3ccccc3CC2C)cc1
InChIKey: DHCIKSATKIZILO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.42, ALogP 3.28, HBA 4, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): CCN1CCc2nc3sc(C(=O)Nc4cccnc4Cl)c(N)c3cc2C1
InChIKey: LTPOETIHAKXOOQ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 387.9, ALogP 3.56, HBA 6, HBD 2, PSA 84.14, QED 0.67
Compound (SMILES): O=C(NC(=O)c1ccc(F)cc1F)Nc1ccc(Cl)cc1
InChIKey: JUANCPYMKFWATC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 310.69, ALogP 3.58, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIKey: OHJWZEMHHPSNLZ-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 381.43, ALogP 2.73, HBA 5, HBD 1, PSA 71.11, QED 0.88
Compound (SMILES): COc1cc(-c2nnc(SCC3(c4ccccc4)OCCO3)o2)cc(OC)c1OC
InChIKey: QEZJXBJOFQPLSQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.48, ALogP 3.75, HBA 9, HBD 0, PSA 85.07, QED 0.5
Compound (SMILES): Cc1ccc(-n2ncc3c(NCCCOC(C)C)ncnc32)c(C)c1
InChIKey: KSPBLXWSFMWMAQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.44, ALogP 3.66, HBA 6, HBD 1, PSA 64.86, QED 0.67
Compound (SMILES): O=C1NC2(CCc3ccccc32)C(=O)N1CCOc1ccc(Cl)cc1
InChIKey: OXZHFXUPMAWQDE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.81, ALogP 3.11, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(S(C)(=O)=O)CC1
InChIKey: RAWSRRZDFSDRBB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.48, ALogP 2.61, HBA 4, HBD 0, PSA 63.68, QED 0.71
Compound (SMILES): O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: AICPAFCXACNOJF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.87, ALogP 2.41, HBA 3, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): COc1cc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(OC)cc1Cl.Cl
InChIKey: CUYUDVIMGKIADE-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.84, ALogP 2.14, HBA 6, HBD 1, PSA 102.01, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1
InChIKey: NIHJXJOJEAFOND-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 477.51, ALogP 3.2, HBA 9, HBD 3, PSA 144.04, QED 0.33
Compound (SMILES): COc1ccc(O)c(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)c1
InChIKey: YOLPQFZZXISODE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.34, ALogP 2.06, HBA 6, HBD 5, PSA 127.28, QED 0.5
Compound (SMILES): Cc1ccc(Nc2nc3nonc3nc2O)cc1C
InChIKey: URBNVHOHVMKOTR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.25, ALogP 2.08, HBA 7, HBD 2, PSA 96.96, QED 0.72
Compound (SMILES): COc1ccc(-n2c(Cc3cc(O)nc(O)n3)nnc2SCC(=O)NC2CCCC2)cc1
InChIKey: GMXPXNBKSGMNLT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 456.53, ALogP 2.22, HBA 10, HBD 3, PSA 135.28, QED 0.44
Compound (SMILES): C=CCn1c(N)c(C(=O)OCC(C)C)c2nc3ccccc3nc21
InChIKey: AMLPRIYOXKCPCV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.38, ALogP 3.17, HBA 6, HBD 1, PSA 83.03, QED 0.58
Compound (SMILES): Nc1c(C(=O)NC2CCCC2)sc2nc(-c3cccs3)ccc12
InChIKey: HTUWAYYTRCAGAL-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 343.48, ALogP 4.28, HBA 5, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): CCn1c(SCC(=O)N2CCCCC2C)nnc1-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: KPWZNYCRZAUYHX-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 506.7, ALogP 2.39, HBA 8, HBD 0, PSA 91.64, QED 0.53
Compound (SMILES): Cn1c(-c2ccc(N)cc2)nc2ccccc21
InChIKey: UDWGXVIDMXDJOV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 223.28, ALogP 2.82, HBA 3, HBD 1, PSA 43.84, QED 0.64
Compound (SMILES): Cc1nc(-c2ccccc2O)n(-c2ccccc2)n1
InChIKey: NKTIQWDZSVQQBM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.29, ALogP 2.95, HBA 4, HBD 1, PSA 50.94, QED 0.76
Compound (SMILES): CCS(=O)(=O)NCCc1csc(-c2ccc(OC)c(OC)c2)n1
InChIKey: URBUVJOLJHXGAP-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 356.47, ALogP 2.31, HBA 6, HBD 1, PSA 77.52, QED 0.79
Compound (SMILES): O=C(CSc1nccn1Cc1ccco1)Nc1ccccc1F
InChIKey: OBOYDEUKXTYTSE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 331.37, ALogP 3.39, HBA 5, HBD 1, PSA 60.06, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)NCCC2=CCCCC2)cc1OC
InChIKey: VUIWJYCDFFUAAK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.51, ALogP 2.33, HBA 5, HBD 1, PSA 84.94, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)NC2CCCc3c2cnn3-c2ccc(F)cc2F)cn1
InChIKey: YMLHCRIZVSFEIB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.39, ALogP 3.66, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccco1)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIKey: CJLFDFPPPPPNGR-BQYQJAHWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.73, ALogP 3.74, HBA 6, HBD 0, PSA 78.36, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCC(C)C2)C4C(=O)NC2CCCCC2)cc1
InChIKey: IASPTJVDPMOKIT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 548.73, ALogP 3.66, HBA 5, HBD 2, PSA 90.98, QED 0.48
Compound (SMILES): O=C1c2ccccc2N2C(=O)c3ccccc3C2N1Cc1ccccc1
InChIKey: BLMZEXAIXSZDJW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.38, ALogP 4, HBA 2, HBD 0, PSA 40.62, QED 0.71
Compound (SMILES): O=C(NCCCn1ccnc1)C(F)(F)C(F)(F)C(=O)NCCCn1ccnc1
InChIKey: MMIXQKNAXKKLDW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 404.37, ALogP 1.06, HBA 6, HBD 2, PSA 93.84, QED 0.43
Compound (SMILES): CSc1ccc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc1
InChIKey: BQFAVSLKHODAPH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 330.41, ALogP 3.06, HBA 5, HBD 4, PSA 97.82, QED 0.55
Compound (SMILES): CN(C)c1ccc(C(S)=Nc2ccccc2)cc1
InChIKey: YHLDLUMVWQSJHW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 256.37, ALogP 3.76, HBA 2, HBD 1, PSA 15.6, QED 0.5
Compound (SMILES): Oc1cccc(NC(=S)N=Nc2c(O)[nH]c3ccc(Br)cc23)c1
InChIKey: VASNXSMZMUNJDG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.25, ALogP 4.82, HBA 4, HBD 4, PSA 93, QED 0.37
Compound (SMILES): CC1CCN(c2ccc(-c3cccc(NC(=O)C(F)(F)F)c3)nn2)CC1
InChIKey: MDJXFGKOTSJICT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 8006 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.37, ALogP 3.88, HBA 4, HBD 1, PSA 58.12, QED 0.9
Compound (SMILES): C=CCN1C(=O)/C(=C/NCCN2CCOCC2)C(=O)NC1=S
InChIKey: MCEVTDAHQHDVDJ-ZHACJKMWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 324.41, ALogP -0.78, HBA 6, HBD 2, PSA 73.91, QED 0.22
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)NCC1CCCO1
InChIKey: GCHSNALTJDKZDG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.43, ALogP 1.53, HBA 7, HBD 2, PSA 106.35, QED 0.65
Compound (SMILES): O=C(COc1cccc2ccccc12)N1CCN(c2ccccc2)CC1
InChIKey: NUHAPFZTORCAMT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 346.43, ALogP 3.57, HBA 3, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): CC1CCCCC1NC(=O)Cn1nc(-c2ccccc2)ccc1=O
InChIKey: HMVUCKFIYPOXAK-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 325.41, ALogP 2.61, HBA 4, HBD 1, PSA 63.99, QED 0.94
Compound (SMILES): COCC(C)NC1=NN=C(c2cccs2)C(CC(=O)O)S1
InChIKey: IGGQZDGYZHCHEV-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 327.43, ALogP 2.02, HBA 7, HBD 2, PSA 83.28, QED 0.84
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)N1CCOCC1)c1ccccc1
InChIKey: WMPJTEDRYQCFSR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.36, ALogP 2.51, HBA 5, HBD 0, PSA 76.15, QED 0.65
Compound (SMILES): O=C(NCc1nnc(S)n1-c1ccccc1)c1ccco1
InChIKey: BMWGHJJJCAITRO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.34, ALogP 2.08, HBA 6, HBD 2, PSA 72.95, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3c(ccc4ccccc43)oc2=O)CC1
InChIKey: WXXVMSJTNLTDBK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.4, ALogP 2.86, HBA 5, HBD 0, PSA 80.06, QED 0.5
Compound (SMILES): CCc1sc2nc(SCC(=O)Nc3cc(C)on3)n(-c3cccc(OC)c3)c(=O)c2c1C
InChIKey: XTVRCDMHJIOFRO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.58, ALogP 4.35, HBA 9, HBD 1, PSA 99.25, QED 0.32
Compound (SMILES): Cc1cnn2c(C3CC3)ccnc12
InChIKey: XKNOSZXVMIUGRV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 173.22, ALogP 1.92, HBA 3, HBD 0, PSA 30.19, QED 0.66
Compound (SMILES): COc1ccc(OC)c(NC(=N)Nc2nc(C)cc(C)n2)c1
InChIKey: FMQLZMBQLMHZLP-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 301.35, ALogP 2.57, HBA 5, HBD 3, PSA 92.15, QED 0.59
Compound (SMILES): Cc1nn(C)cc1C1C(C#N)=C(N)N(c2ccc(F)c([N+](=O)[O-])c2)C2=C1C(=O)CCC2
InChIKey: AEPJLJOYZQMABJ-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 422.42, ALogP 3.08, HBA 8, HBD 1, PSA 131.08, QED 0.59
Compound (SMILES): CCOC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: SLDHMWQQBRXOPJ-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 456.39, ALogP 4.37, HBA 5, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Oc2cc(C)nn3cnnc23)cc1
InChIKey: TZNSQCSCCALZRS-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.28, ALogP 1.66, HBA 7, HBD 0, PSA 78.61, QED 0.68
Compound (SMILES): O=Cc1c(N2CCCCC2)nc2ccccn2c1=O
InChIKey: BIEKQSISVQMOKS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 257.29, ALogP 1.5, HBA 5, HBD 0, PSA 54.68, QED 0.76
Compound (SMILES): CCCN1C(=O)c2cc(C(=O)O)ccc2C1O
InChIKey: YKNNCNNULDQHDW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 235.24, ALogP 1.24, HBA 3, HBD 2, PSA 77.84, QED 0.83
Compound (SMILES): CSc1ccc(CN(C)CC(=O)NCc2ccc(F)cc2)cc1
InChIKey: XFDNNENUIDDJQH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.44, ALogP 3.3, HBA 3, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)S/C(=C/c1ccc[n+](C)c1)N2CCO.[I-]
InChIKey: GODXRPKKGDAYAS-SJDTYFKWSA-M
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 299.42, ALogP 2.72, HBA 3, HBD 1, PSA 27.35, QED 0.88
Compound (SMILES): O=C1c2cccnc2C(=O)N1Cc1cccs1
InChIKey: NORRPGKFSQKKJX-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 244.28, ALogP 1.94, HBA 4, HBD 0, PSA 50.27, QED 0.76
Compound (SMILES): CC(=O)c1ccc(C(=O)N2CCCC(CCC(=O)N(C)CCc3ccccn3)C2)s1
InChIKey: NSXPRKKOEZIHIF-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  12380 nM (pChEMBL 4.9070000648498535)
Descriptors: MW 427.57, ALogP 3.68, HBA 5, HBD 0, PSA 70.58, QED 0.6
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccccc3)n2C)n1
InChIKey: YFJXUSMJFXQPHC-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 404.5, ALogP 3.59, HBA 9, HBD 2, PSA 107.43, QED 0.47
Compound (SMILES): Nc1ccccc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JKLJKBYRSNZRRV-UHFFFAOYSA-M
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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 399.52, ALogP 6.55, HBA 1, HBD 1, PSA 29.9, QED 0.27
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cc(-c5ccc(Br)cc5)[nH]n4)c3)cc2C(F)(F)F)CC1
InChIKey: LWOQARAPSINWHX-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 669.55, ALogP 6.81, HBA 5, HBD 3, PSA 93.36, QED 0.19
Compound (SMILES): COc1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1[N+](=O)[O-]
InChIKey: UYXSIYXAYPUXRW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.32, ALogP 1.06, HBA 7, HBD 1, PSA 117, QED 0.45
Compound (SMILES): COc1ccc(CC(=O)O/N=C(\N)c2ccc(C)cc2)cc1
InChIKey: KFLJERFYOPSECP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.34, ALogP 2.41, HBA 4, HBD 1, PSA 73.91, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)cc1
InChIKey: GUJFZVNYXYJNLU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 466.59, ALogP 0.92, HBA 7, HBD 0, PSA 100.12, QED 0.65
Compound (SMILES): O=C(CC(C(=O)O)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: SGCUTLVWIPUSFL-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 357.62, ALogP 5.09, HBA 2, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): CCCOC(=O)c1c(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)sc(C(=O)OC)c1C
InChIKey: IEIQWBXAALVNMQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 543.55, ALogP 5.21, HBA 10, HBD 1, PSA 120.62, QED 0.22
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1
InChIKey: SZNXYPSSADIZPV-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 481.96, ALogP 2.08, HBA 7, HBD 1, PSA 105.25, QED 0.6
Compound (SMILES): C=CCn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)c(O)c2ccccc21
InChIKey: ZSPNXMNSMFLTLY-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 368.82, ALogP 3.48, HBA 4, HBD 2, PSA 71.33, QED 0.68
Compound (SMILES): O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1O
InChIKey: BDEXPOXRURNOLM-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 317.14, ALogP 3.06, HBA 4, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1OC
InChIKey: KORDZYYEBBVDAZ-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 361.41, ALogP 3.64, HBA 7, HBD 1, PSA 74.09, QED 0.57
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccccc2N2CCOCC2)cc1C
InChIKey: MRNLTVHCPLSHTM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.42, ALogP 3.32, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc2nccnc2c1
InChIKey: DRELQMWRCNLCJA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.31, ALogP 2.67, HBA 5, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): CCC1CCCCN1CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1
InChIKey: PMXGGNXBMDGUKL-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 486.68, ALogP 1.55, HBA 6, HBD 1, PSA 91.42, QED 0.52
Compound (SMILES): CCc1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)nc1CC
InChIKey: BWIRRJDJIBCLNO-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 344.44, ALogP 2.93, HBA 6, HBD 1, PSA 84.84, QED 0.61
Compound (SMILES): O=C(NCC(c1cccs1)N1CCOCC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: AHLUVCHTHNOLTQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.87, ALogP 3.11, HBA 6, HBD 1, PSA 84.71, QED 0.6
Compound (SMILES): CCN1CCCC1CN(Cc1cc2ccc(C)cc2nc1O)C(S)=Nc1ccc(OC)cc1
InChIKey: HAMZZMBVWRGPBJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.64, ALogP 5.16, HBA 5, HBD 2, PSA 61.19, QED 0.29
Compound (SMILES): CCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2CCOC)cc1
InChIKey: SUCPIHNQSSOJBL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.46, ALogP 2.9, HBA 5, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): Cc1ccccc1-n1c(C)nnc1SCC(=O)NNC(=O)c1ccccc1
InChIKey: GJDGXNCCYLHFRU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.46, ALogP 2.44, HBA 6, HBD 2, PSA 88.91, QED 0.52
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3cccn4c(=O)c5c(C)c(C)sc5nc34)CC2)c1
InChIKey: DMDJFBUKTQRTRT-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 448.55, ALogP 3.5, HBA 7, HBD 0, PSA 67.15, QED 0.48
Compound (SMILES): COc1cc(NC(=S)N2CCC(C(N)=O)CC2)cc(OC)c1OC
InChIKey: KCOGRGKKHCLZDH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.44, ALogP 1.61, HBA 5, HBD 2, PSA 86.05, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3[nH]cnc3c2)c(O)c1
InChIKey: LDTPSZBVYGWICW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.29, ALogP 2.83, HBA 3, HBD 3, PSA 78.01, QED 0.62