lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(C(=O)Cn1c(=O)n2nc(CCn3nc(C)cc3C)nc2c2ccccc21)c1cccc(C)c1
InChIKey: MGLZXMXWFDGTFH-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 483.58, ALogP 3.46, HBA 8, HBD 0, PSA 90.32, QED 0.35
Compound (SMILES): CCOC(=O)c1c(-c2cccc(Cl)c2)n[nH]c1N1C(=O)Nc2ccccc2N1O
InChIKey: KUTODLLULAHZHD-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.82, ALogP 4.07, HBA 6, HBD 3, PSA 110.79, QED 0.56
Compound (SMILES): CCN(CC)CCCNC(=O)C(C)n1c2ccccc2c2nc(=O)cc(C)n21
InChIKey: BEJBBYUSLFINRU-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 383.5, ALogP 2.37, HBA 6, HBD 1, PSA 71.64, QED 0.61
Compound (SMILES): Cc1cc(C(=O)CSc2ncccn2)c(C)n1Cc1ccco1
InChIKey: LEXHQYYEOGWFKR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 327.41, ALogP 3.51, HBA 6, HBD 0, PSA 60.92, QED 0.39
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccc(NC(C)=O)c2)n1C
InChIKey: YZLXCOKVVZMXKM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 439.5, ALogP 2.96, HBA 8, HBD 2, PSA 115.21, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)c2ccccc12
InChIKey: CIRRPLBKKQDKLC-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 307.37, ALogP 1.87, HBA 4, HBD 0, PSA 55.84, QED 0.87
Compound (SMILES): CC1CCc2nc(NCCO)nc(C(F)(F)F)c2C1
InChIKey: RJISTTKVAXCGAC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 275.27, ALogP 2.02, HBA 4, HBD 2, PSA 58.04, QED 0.89
Compound (SMILES): CCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccc3c(c2)OCO3)cc1
InChIKey: PTRALTGGCGQGDA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 441.51, ALogP 2.77, HBA 6, HBD 1, PSA 80.34, QED 0.66
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccncc4)c(=O)c32)cc1
InChIKey: CIMXOJMHQYYQBR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.44, ALogP 2.83, HBA 7, HBD 1, PSA 103.16, QED 0.72
Compound (SMILES): C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccccc2c1=O
InChIKey: DZPZUGAGWLOFOZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.49, ALogP 2.47, HBA 7, HBD 2, PSA 107.08, QED 0.36
Compound (SMILES): Cc1cc(NC(=O)CCN2CCN(C)CC2)ccc1Br.Cl
InChIKey: UJBOXOZFWSYLOS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.27, ALogP 2.33, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): Cc1cc(CN2C(=O)c3ccccc3C2=O)cc(N2CCOCC2)c1
InChIKey: YWDNANHOYRNYDW-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 336.39, ALogP 2.63, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): COc1cccc(OCC(O)CN(CCO)Cc2ccccc2)c1.Cl
InChIKey: TUHCTGZFYHCHEY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.41, ALogP 1.93, HBA 5, HBD 2, PSA 62.16, QED 0.7
Compound (SMILES): COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1
InChIKey: UTFUZWYACOSFML-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 477.57, ALogP 1.45, HBA 8, HBD 2, PSA 113.75, QED 0.53
Compound (SMILES): CCOc1nc(Nc2ccc(Cl)cc2)nc(OCC)n1
InChIKey: JURAYIDYHBLKHA-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 294.74, ALogP 3.07, HBA 6, HBD 1, PSA 69.16, QED 0.88
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(C(c2ccc(F)cc2)N2CCN(C)CC2)c1C
InChIKey: GWRKDIQQZWKEPJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.55, ALogP 4.69, HBA 5, HBD 1, PSA 48.72, QED 0.64
Compound (SMILES): CCSc1nc(C)cc(Oc2ccc(=O)n(C)n2)n1
InChIKey: DJGAAISZGPJIOO-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 278.34, ALogP 1.78, HBA 7, HBD 0, PSA 69.9, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)CSc1nnc(-c2ccco2)o1
InChIKey: GHTPRJLCWBZZIL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 316.34, ALogP 3.31, HBA 7, HBD 0, PSA 78.36, QED 0.51
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(CC(O)COc2ccccc2F)CC1
InChIKey: RNUXHXWGYBCTRU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 462.47, ALogP 2.59, HBA 5, HBD 1, PSA 70.08, QED 0.64
Compound (SMILES): Cc1nc(Nc2ccccc2)c2oc3ccc(Cl)cc3c2n1
InChIKey: AMLUHSWXJZOEPR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.76, ALogP 5.08, HBA 4, HBD 1, PSA 50.95, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(OC/C=C2\Oc3ccc([N+](=O)[O-])cc3C2N2CCOCC2)cc1
InChIKey: OUFLODBNKFDTBL-GXHLCREISA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 6213.73 nM (pChEMBL 5.210000038146973)
Descriptors: MW 413.39, ALogP 3.23, HBA 8, HBD 0, PSA 117.21, QED 0.52
Compound (SMILES): CCCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccccc1
InChIKey: ARIVHLIVSGVLHW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.44, ALogP 3.38, HBA 6, HBD 0, PSA 84.66, QED 0.68
Compound (SMILES): COc1ccc(-c2[nH]ncc2CNCCc2ncccc2C)cc1F
InChIKey: HKTOTLTZRVMNQK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.4, ALogP 3.26, HBA 4, HBD 2, PSA 62.83, QED 0.65
Compound (SMILES): O=C1NC(NS(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1c1ccc(F)cc1
InChIKey: JJFYLPNAILKACD-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 417.34, ALogP 2.12, HBA 4, HBD 2, PSA 95.58, QED 0.59
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2ccc3[nH]c(O)nc3c2)c1
InChIKey: OQFLBJAPLJUJRH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 326.38, ALogP 2.7, HBA 4, HBD 4, PSA 90.04, QED 0.54
Compound (SMILES): CCN(CC)CCCNc1nc(-c2ccccc2)nc2ccccc12.Cl
InChIKey: IJXSQOIAYXZYOF-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 334.47, ALogP 4.44, HBA 4, HBD 1, PSA 41.05, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cccc(C)c2nc1Cl
InChIKey: OSOQKFJHSSUMST-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 369.81, ALogP 3.45, HBA 6, HBD 1, PSA 98.23, QED 0.64
Compound (SMILES): Cc1sc2ncnc(N3CCCCC3)c2c1C
InChIKey: BGLKAPFSEFMNPI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 247.37, ALogP 3.3, HBA 4, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)c1
InChIKey: SYCMOGYJCJZLKO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.61, ALogP 3.8, HBA 5, HBD 1, PSA 79.37, QED 0.39
Compound (SMILES): COc1ccccc1N1C(=O)c2cccnc2C1=O
InChIKey: BFPCVRZOTAJLAB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 254.25, ALogP 1.89, HBA 4, HBD 0, PSA 59.5, QED 0.77
Compound (SMILES): COc1cccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1
InChIKey: QKODRBLAOGLRKZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.35, ALogP -0.11, HBA 7, HBD 1, PSA 99.4, QED 0.85
Compound (SMILES): CCN(CC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1.[I-]
InChIKey: IDGGHWOXZFDDHT-UHFFFAOYSA-M
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.42, ALogP 3.28, HBA 1, HBD 0, PSA 6.25, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)C(Sc2ccccc2)c2ccccc2)c(OC)c1
InChIKey: ZBAAZFZDRLSOIT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 379.48, ALogP 5.18, HBA 4, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2cccnc2)cc1
InChIKey: HYVPHIXUPVCSOK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.42, ALogP 2.16, HBA 7, HBD 0, PSA 71.05, QED 0.55
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)Nc3cc(Cl)ccc3C)c2C2CCNCC2)cc1C.Cl
InChIKey: TXDFYUGBTKDGMJ-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 422.96, ALogP 5.17, HBA 4, HBD 2, PSA 58.95, QED 0.61
Compound (SMILES): Cc1nn(CCC(=O)NN=C(S)Nc2ccc([N+](=O)[O-])cc2)c(C)c1[N+](=O)[O-]
InChIKey: JCVTVRLJTUOCHO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 407.41, ALogP 2.14, HBA 8, HBD 3, PSA 157.59, QED 0.21
Compound (SMILES): COC(=O)C1=C(C)NC(=O)C1(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(F)(F)F
InChIKey: UULRWQGBOGPFJJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.38, ALogP 0.8, HBA 6, HBD 3, PSA 130.67, QED 0.59
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccco1
InChIKey: HSDXITVMNDHGHM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.42, ALogP 1.76, HBA 5, HBD 1, PSA 88.85, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(-c2cccc(C(F)(F)F)c2)nc1O
InChIKey: WRONBITZBMSSSZ-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 317.29, ALogP 3.71, HBA 5, HBD 1, PSA 59.42, QED 0.88
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(C)(=O)=O)cc1
InChIKey: XYGVQKYWIQCRSE-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 378.45, ALogP 2.5, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): O=C(CSC1=NCCS1)NC(c1ccccc1)c1ccccc1
InChIKey: BUWKDMLFANXREX-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 342.49, ALogP 3.73, HBA 4, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): C1CCC2(CC1)OCC1(CO2)COC2(CCCCC2)OC1
InChIKey: LKHPVHKQVKYXRV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 296.41, ALogP 3.39, HBA 4, HBD 0, PSA 36.92, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: OPIFPBSNGMDHKO-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 418.47, ALogP 1.69, HBA 7, HBD 0, PSA 77.54, QED 0.75
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2ccccc2c1O
InChIKey: XPTSXSCBRKJJJA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 278.31, ALogP 2.87, HBA 3, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): Cc1nc(S(=O)(=O)c2ccc(Cl)cc2)nc2c1CCC2
InChIKey: DTVNXRSWDRAMAO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.79, ALogP 2.76, HBA 4, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): COc1cccc2[nH]c3c(N4CCC(C(N)=O)CC4)ncnc3c12
InChIKey: IDGGRHKIISDYDP-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 325.37, ALogP 1.82, HBA 5, HBD 2, PSA 97.13, QED 0.77
Compound (SMILES): O=C1/C(=C/Nn2cnnc2)c2ccccc2C(=O)N1c1ccccc1
InChIKey: WAYHDMWSFTWSRJ-MHWRWJLKSA-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 331.34, ALogP 2.05, HBA 6, HBD 1, PSA 80.12, QED 0.59
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(O)CN2CC(C)OC(C)C2)c1.Cl
InChIKey: IDNQRRGXBWADHW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.46, ALogP 2.97, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)Oc2ccccc2F)cc1
InChIKey: BQCSUZYVGDFMNZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.33, ALogP 3.19, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)NN=C3CCN(C)CC3)[nH]n2)cc1
InChIKey: WREKJUWZXXPTJJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.42, ALogP 2.29, HBA 5, HBD 2, PSA 82.61, QED 0.82
Compound (SMILES): CCCCOc1ccc(-c2n[nH]c(S)n2)cc1
InChIKey: NFMIPYFWIZWEPH-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 249.34, ALogP 2.94, HBA 4, HBD 2, PSA 50.8, QED 0.63
Compound (SMILES): CC[n+]1c(-c2ccccc2)csc1Nc1c(C)n(C)n(-c2ccccc2)c1=O.[Br-]
InChIKey: POUDCMDMFUUSDU-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 391.52, ALogP 4.26, HBA 5, HBD 1, PSA 42.84, QED 0.52
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: SJKTXCSMYIYWAD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.52, ALogP 3.64, HBA 7, HBD 1, PSA 105.02, QED 0.42
Compound (SMILES): CCOc1ccc(CCN2C(=O)c3cccnc3C2=O)cc1OCC
InChIKey: LUXWMMXGLNLYGL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.38, ALogP 2.72, HBA 5, HBD 0, PSA 68.73, QED 0.73
Compound (SMILES): CCCN(CC1CCCO1)C(=O)CCc1nnc(CCc2ccc(OC)cc2)o1
InChIKey: UKAFUAHBVFSCGB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.51, ALogP 3.21, HBA 6, HBD 0, PSA 77.69, QED 0.58
Compound (SMILES): CCN(CC1CCCO1)C(=O)CCc1nnc(Cc2ccc3c(c2)OCO3)o1
InChIKey: GWLULXVESFLKKN-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 387.44, ALogP 2.35, HBA 7, HBD 0, PSA 86.92, QED 0.69
Compound (SMILES): Cc1cc(O)c(C(C[N+](=O)[O-])c2ccc(Cl)cc2)c(=O)o1
InChIKey: OIHCXEOWVZECDH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.71, ALogP 2.72, HBA 5, HBD 1, PSA 93.58, QED 0.69
Compound (SMILES): C=CCn1c(S)nnc1-c1sc(-c2ccccc2)nc1C
InChIKey: JPJBPIQJSFCZGD-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 314.44, ALogP 3.85, HBA 6, HBD 1, PSA 43.6, QED 0.59
Compound (SMILES): Cc1ccccc1NC(=O)COC(=O)CCc1ccccc1
InChIKey: WMKFEPJRMZRCQN-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 20815.11 nM (pChEMBL 4.679999828338623)
Descriptors: MW 297.35, ALogP 3.11, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COc1ccc(NP(=O)(Nc2ccc(OC)cc2)Oc2ccccc2)cc1
InChIKey: GLEFVSOADRELOV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.37, ALogP 5.41, HBA 4, HBD 2, PSA 68.82, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2CCO
InChIKey: FRRVCIIYVGIPQJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 1, PSA 68.3, QED 0.58
Compound (SMILES): O=c1cc(CN2CCc3ccccc32)nc2sccn12
InChIKey: MOAWLPRKDPKASH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.36, ALogP 2.32, HBA 5, HBD 0, PSA 37.61, QED 0.72
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Nc1ccc(Br)cn1.Cl
InChIKey: VSUPHHVBWDVHAM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.17, ALogP 3.27, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccccc1Cl
InChIKey: AMUWUBAYGMORIC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.77, ALogP 4.75, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): COc1ccc(-c2nnc3ccc(SCC(=O)N4CCN(c5ccccc5)CC4)nn23)cc1
InChIKey: UQIXGSKRFZROJO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.56, ALogP 3.24, HBA 8, HBD 0, PSA 75.86, QED 0.41
Compound (SMILES): Cc1cc(N2CCN(Cc3cn(C)nc3-c3ccccc3F)CC2)cc(C)n1
InChIKey: BBVAPEPYNHBXNN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.48, ALogP 3.56, HBA 5, HBD 0, PSA 37.19, QED 0.69
Compound (SMILES): Cc1ccn2c(CNCCCn3cccn3)c(C(=O)N3CCCCCC3)nc2c1
InChIKey: GGLDBLBSRSNBEX-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 394.52, ALogP 3.04, HBA 6, HBD 1, PSA 67.46, QED 0.63
Compound (SMILES): CC(C)C(=O)Nc1c(O)nc2ccccc2c1O
InChIKey: QPCNORQBQSXLQL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.27, ALogP 2.24, HBA 4, HBD 3, PSA 82.45, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1Cl)C1(c2ccccc2)CC1(Cl)Cl
InChIKey: KYQQNZSTHWBUBL-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 340.64, ALogP 4.79, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCCc1ccccn1
InChIKey: NNKTWRSHPASACV-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 428.54, ALogP 2.8, HBA 4, HBD 2, PSA 74.33, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCCOC1
InChIKey: JDOGXCVUNMACRF-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 277.35, ALogP 2.21, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): CCOc1ccc(-c2nnc(S)n2Cc2ccccc2)cc1
InChIKey: GBHZFUVNXPAEKT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 311.41, ALogP 3.68, HBA 5, HBD 1, PSA 39.94, QED 0.73
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: RMQGALYEZFROBZ-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 338.41, ALogP 2.22, HBA 3, HBD 0, PSA 49.85, QED 0.86
Compound (SMILES): COC(=O)c1cccnc1N=C(S)NC1CCCCC1
InChIKey: FPDAHZLRNHLNRR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 293.39, ALogP 2.71, HBA 4, HBD 2, PSA 63.58, QED 0.39
Compound (SMILES): Cc1ccccc1CN1CCNC(=O)C1CC(=O)O
InChIKey: DOQDFWIQOVQQIL-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 262.31, ALogP 0.77, HBA 3, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): CCOc1ccccc1/C=C/c1cc(C(=O)O)c2ccccc2n1
InChIKey: HSSKNEVBSSEPFM-VAWYXSNFSA-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 319.36, ALogP 4.5, HBA 3, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)NCCc3ccccc3)ccc12
InChIKey: IRBBYIIROZAEBD-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 336.39, ALogP 2.37, HBA 4, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)sc2c1CCC2
InChIKey: PEWZAHHNBHRNRF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 488.59, ALogP 1.82, HBA 8, HBD 1, PSA 111.97, QED 0.68
Compound (SMILES): Cc1nc(-n2nnc3ccccc32)c2c3c(sc2n1)CCCC3
InChIKey: FBJFTPMVNFIJDD-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 321.41, ALogP 3.61, HBA 6, HBD 0, PSA 56.49, QED 0.54
Compound (SMILES): COc1cc(-c2nc3n(c(=O)c2C#N)CCS3)cc(OC)c1OC
InChIKey: BZJLEFZSZPWRPG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.38, ALogP 1.91, HBA 8, HBD 0, PSA 86.37, QED 0.78
Compound (SMILES): O=C(c1cccs1)N1CCN(c2ccccc2)CC1
InChIKey: KQWGPSMRQIVUMW-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 272.37, ALogP 2.71, HBA 3, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2N)c(OC)c1
InChIKey: ZEJRPXXQMRWAIG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.5, ALogP 2.79, HBA 8, HBD 2, PSA 104.29, QED 0.55
Compound (SMILES): C=CCNC(S)=Nc1ccc(C)cc1[N+](=O)[O-]
InChIKey: BRXKFUJEGHSWGK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.31, ALogP 2.6, HBA 3, HBD 2, PSA 67.53, QED 0.22
Compound (SMILES): CCC(C)(C)NC(=O)CN(C(=O)C(=O)Nc1ccc2c(c1)OCCO2)C1CC1
InChIKey: PAMKHLFGWSUHRG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 389.45, ALogP 1.69, HBA 5, HBD 2, PSA 96.97, QED 0.72
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N)c(C(=O)O)c2)cc1
InChIKey: KDCLEXOJWZLARV-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 322.34, ALogP 1.78, HBA 5, HBD 3, PSA 118.72, QED 0.72
Compound (SMILES): C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)/C(C)=C\C
InChIKey: RVGGCRQPGKFZDS-AKRYRNCVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 5058 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.47, ALogP 4.39, HBA 7, HBD 0, PSA 92.04, QED 0.4
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIKey: YAFQMPJWKLIAPQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.85, ALogP 3.08, HBA 4, HBD 2, PSA 86.71, QED 0.85
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2cccc(C)c2nc1O)N1CCCC1
InChIKey: CBNQSAKMAHNIOE-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 380.5, ALogP 3.57, HBA 7, HBD 1, PSA 79.96, QED 0.73
Compound (SMILES): CCOc1ccc2oc(C(=O)OCC(=O)NC3CC3)c(C)c2c1
InChIKey: CIPCOPLPRQHSES-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 317.34, ALogP 2.58, HBA 5, HBD 1, PSA 77.77, QED 0.83
Compound (SMILES): O=C(CN1CCC(n2nnc3ccccc32)CC1)NCc1cccs1
InChIKey: KQKBMWVCEJGHLT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 355.47, ALogP 2.45, HBA 6, HBD 1, PSA 63.05, QED 0.76