lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1Cl)c1sccc1-c1ccccc1
InChIKey: SMVQXTGKGZVRCN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.81, ALogP 5.32, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): Cc1c(C(=O)Nc2cc(F)ccc2F)sc2nc3n(c(=O)c12)CCCCC3
InChIKey: DRAMDFWOCMCCQS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 389.43, ALogP 4.02, HBA 5, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): CN(CCN1CCOCC1)Cc1nc(-c2ccc3c(c2)OCO3)no1
InChIKey: OTTHYWOWNCDWQN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.39, ALogP 1.23, HBA 8, HBD 0, PSA 73.09, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NC(=S)N(C)C2CCCCC2)cc1Br
InChIKey: UQXCOWABVRZKBS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.33, ALogP 3.74, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Cc1sc2c(c1C)c(=O)n(Cc1ccccc1)c(=O)n2Cc1ccc(F)cc1
InChIKey: HEZGAIPWIZQMQX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.47, ALogP 4.08, HBA 5, HBD 0, PSA 44, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Br)cc1F)N1CCC2(CC1)Oc1ccccc1C(=O)N2Cc1ccccc1F
InChIKey: VMKXYXHOTMCBKA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 542.38, ALogP 5.79, HBA 3, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(CCC(=O)NCCCN2CCN(c3cc(Cl)ccc3C)CC2)c1C
InChIKey: OLKKJBLVKQOCTH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 489.06, ALogP 4.03, HBA 5, HBD 2, PSA 77.67, QED 0.39
Compound (SMILES): CCC(C)NCCOCCOc1ccc(Br)cc1C.O=C(O)C(=O)O
InChIKey: ORFWTJWGEMNKSL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.27, ALogP 3.54, HBA 3, HBD 1, PSA 30.49, QED 0.7
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(CC)cc3)nnc12
InChIKey: SFDFXTUOYVSXHZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.51, ALogP 3.99, HBA 7, HBD 0, PSA 69.26, QED 0.34
Compound (SMILES): CCC(=O)N1c2ccccc2CC1C(=O)NCCc1ccc(Cl)cc1
InChIKey: PQGCFTVBVLVTAW-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 356.85, ALogP 3.37, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)c1
InChIKey: HTEYKBLDAVHWEZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 437.54, ALogP 2.11, HBA 6, HBD 1, PSA 71.11, QED 0.68
Compound (SMILES): Cc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2CCC2=CCCCC2)cc1
InChIKey: DTZFEFGYRKCPMJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.59, ALogP 5.32, HBA 2, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): O=C(COc1cccc(-n2cnnn2)c1)N1CCOCC1
InChIKey: SRBCXLMWVXKSCC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.3, ALogP -0.1, HBA 7, HBD 0, PSA 82.37, QED 0.78
Compound (SMILES): COc1cccc(NS(=O)(=O)NC(=O)c2c[nH]c3ccccc23)c1
InChIKey: DBRPXLOOPZYVES-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.38, ALogP 2.26, HBA 4, HBD 3, PSA 100.29, QED 0.66
Compound (SMILES): CN(C)CCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1
InChIKey: LCFWFLDEKVUPBD-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 371.49, ALogP 4.45, HBA 5, HBD 1, PSA 45.98, QED 0.49
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(c3ccc(O)cc3)CC2)c1C
InChIKey: SYRSNBPYGDVXGY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.51, ALogP 3.14, HBA 4, HBD 1, PSA 60.85, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1NC(C)=O
InChIKey: PQTRKVLNFSZBTM-RMKNXTFCSA-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 429.54, ALogP 2.67, HBA 5, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)s2)cc1
InChIKey: IXLOYDWLPWWUCP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 370.39, ALogP 3.3, HBA 7, HBD 1, PSA 107.25, QED 0.53
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1CCc1ccccc1
InChIKey: MBRDGFOICWUHEA-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 488.64, ALogP 4.79, HBA 8, HBD 1, PSA 77.63, QED 0.3
Compound (SMILES): COc1nc(OC)nc(N2CCC(C(=O)Nc3cccc4ccccc34)CC2)n1
InChIKey: OZUDLTGLKQLGOV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.45, ALogP 2.9, HBA 7, HBD 1, PSA 89.47, QED 0.71
Compound (SMILES): O=C1OC2CCC1(c1ccccc1)C2
InChIKey: VZSCGZPJICUTHS-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 188.23, ALogP 2.03, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): Cn1nccc1NC(=O)c1nccnc1C(=O)O
InChIKey: VSMFVBZKRCQWFX-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 247.21, ALogP 0.16, HBA 6, HBD 2, PSA 110, QED 0.8
Compound (SMILES): O=C(c1sc2ccccc2c1Cl)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIKey: QKFAADOEFVVURY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.98, ALogP 4.45, HBA 5, HBD 0, PSA 54.45, QED 0.62
Compound (SMILES): COc1ccc(OCC(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cc1
InChIKey: YSUWNQFHBDYJDA-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 392.48, ALogP 3.84, HBA 4, HBD 2, PSA 59.59, QED 0.65
Compound (SMILES): CCc1ccc(Nc2cc(=O)n(C3CCCCC3)c(=O)[nH]2)cc1
InChIKey: BEECZJUNTCQHIH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.4, ALogP 3.35, HBA 4, HBD 2, PSA 66.89, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)CCCS(=O)(=O)c2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)cc1OC
InChIKey: DGEROVMCCQBAGD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 569.56, ALogP 4.39, HBA 9, HBD 1, PSA 125.94, QED 0.33
Compound (SMILES): c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1
InChIKey: RHUJLVIFCDHLLH-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 387.47, ALogP 4.76, HBA 6, HBD 1, PSA 72.53, QED 0.43
Compound (SMILES): CCCCn1nnc(NC(=O)COc2cc(C)ccc2C(C)C)n1
InChIKey: COQIDSXBZNJQQZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 331.42, ALogP 2.92, HBA 6, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): CCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1ccc(OC)cc1
InChIKey: MAANQJACPJRECO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.64, ALogP 3.87, HBA 7, HBD 2, PSA 98.14, QED 0.53
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(S)=Nc3ccc(F)cc3)cc2)s1
InChIKey: FKYUBIKWLKNKBV-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 437.55, ALogP 4.07, HBA 6, HBD 3, PSA 96.34, QED 0.31
Compound (SMILES): Cc1ccc(C)c(C(=O)CSc2nnc(C)s2)c1
InChIKey: QSDZQYFLMUTYCK-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 278.4, ALogP 3.44, HBA 5, HBD 0, PSA 42.85, QED 0.63
Compound (SMILES): C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1F
InChIKey: ZLGSYGYWHMIEKM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 457.51, ALogP 3.45, HBA 6, HBD 2, PSA 88.91, QED 0.36
Compound (SMILES): NC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: TWRIXENNPDTMSQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 223.23, ALogP 0.12, HBA 3, HBD 1, PSA 79.78, QED 0.73
Compound (SMILES): Cc1cc(SCC(=O)c2cccc([N+](=O)[O-])c2)nc(O)n1
InChIKey: QCCMXRROFXLIMU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.31, ALogP 2.37, HBA 7, HBD 1, PSA 106.22, QED 0.3
Compound (SMILES): Cc1nc2ccccc2nc(C)c1=NOCc1cccc(F)c1
InChIKey: KGOFDJLVSYOJTH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.34, ALogP 3.42, HBA 4, HBD 0, PSA 47.37, QED 0.7
Compound (SMILES): CCN1CCC(NC(=O)Nc2ccc(F)cc2F)CC1
InChIKey: HOYIDWCQOPHPOE-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 = 354813.4 nM (pChEMBL 3.450000047683716)
Descriptors: MW 283.32, ALogP 2.57, HBA 2, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): NC(=O)NCC(c1ccccc1)C1CCCCC1
InChIKey: AXBONUKITUAQNP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 246.35, ALogP 3.02, HBA 1, HBD 2, PSA 55.12, QED 0.84
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc3c2nnn3C)CC1
InChIKey: KISIBAKQBBWIGC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 290.33, ALogP 0.54, HBA 8, HBD 0, PSA 86.03, QED 0.76
Compound (SMILES): CCn1ccnc1CN1CCCC(C(=O)c2ccc3cc(OC)ccc3c2)C1
InChIKey: JIUQYIJYFWHPQM-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 377.49, ALogP 4.16, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1ccc(-n2nnnc2-c2cnoc2-c2cccc(F)c2)cc1
InChIKey: YGJWRLNVNKHDET-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.32, ALogP 3.43, HBA 6, HBD 0, PSA 69.63, QED 0.58
Compound (SMILES): COc1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N(C)C)c1)oc1ccccc12
InChIKey: IVTVPMSEJREBQY-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 424.48, ALogP 4.1, HBA 5, HBD 1, PSA 88.85, QED 0.52
Compound (SMILES): O=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccccc1
InChIKey: ZBYOPUUIGLOXFJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 303.74, ALogP 3.75, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C(COc1ccc(Cl)cc1Br)OCC(=O)c1ccc[nH]1
InChIKey: QYACKAORZRQPTE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.6, ALogP 3.24, HBA 4, HBD 1, PSA 68.39, QED 0.62
Compound (SMILES): CCCP(=O)(CC(=O)N(CC)CC)c1ccccc1
InChIKey: JBJHBLJAOOWKQZ-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 281.34, ALogP 2.95, HBA 2, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): COc1cccc(N/C=C/C(=O)c2ccc(C)cc2)c1
InChIKey: NGWMNUJEKRAGPM-ZHACJKMWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.33, ALogP 3.81, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): CC1=C(C(N)=O)C(c2ccccn2)n2nc(SCc3ccccc3Cl)nc2N1
InChIKey: VXBGEJVDBYJUGD-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 412.91, ALogP 3.39, HBA 7, HBD 2, PSA 98.72, QED 0.62
Compound (SMILES): COc1ccc(-c2cccc(C3C4C=CCCC4(C)C(=O)N3Cc3ccccc3)c2)cc1
InChIKey: DBKAWFFTGBWKDF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.56, ALogP 6.42, HBA 2, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)NC(=S)NNC(=O)c1ccc(Cl)cc1Cl
InChIKey: PARYXWHDTYLTQP-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 348.26, ALogP 2.68, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): COc1ccc(CCNC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1OC
InChIKey: WPWUNEGXFKACSB-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 513.62, ALogP 2.41, HBA 7, HBD 1, PSA 106.94, QED 0.45
Compound (SMILES): O=c1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c2ccccc12
InChIKey: POOVNRMVMWCFKK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.24, ALogP 1.59, HBA 5, HBD 1, PSA 98, QED 0.57
Compound (SMILES): OCc1cn(-c2ccccc2)nc1-c1ccc(-c2nn(-c3ccccc3)cc2CO)cc1
InChIKey: WQMMJIPHODCFRH-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 422.49, ALogP 4.38, HBA 6, HBD 2, PSA 76.1, QED 0.43
Compound (SMILES): COCCCN1C(=O)c2ccccc2CC1(C)C(=O)NC1CCCCC1
InChIKey: CHFGPMBQSOPSDO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 358.48, ALogP 2.93, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): Cc1nc2c(C)cccc2c(O)c1Br
InChIKey: BLIHMHPMCKIEEQ-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 252.11, ALogP 3.32, HBA 2, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): COc1ccc(C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)cc1OC
InChIKey: XEBHLAREJULDFT-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 382.42, ALogP 2.66, HBA 5, HBD 1, PSA 84.94, QED 0.61
Compound (SMILES): COC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIKey: VVPPUBQTKVRSLY-BQYQJAHWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 273.33, ALogP 2.11, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): COc1ccc(CN(C(=O)c2cccc(OC)c2)C2CCS(=O)(=O)C2)cc1
InChIKey: DWIIRHNOSIRTRJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.47, ALogP 2.53, HBA 5, HBD 0, PSA 72.91, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1
InChIKey: VSJZNZOEOBAGQX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 512.54, ALogP 3.42, HBA 7, HBD 2, PSA 147.95, QED 0.33
Compound (SMILES): Cc1c(N=C2C(=O)Nc3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIKey: UBDHHVNTMGVYRZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.36, ALogP 2.56, HBA 5, HBD 1, PSA 68.39, QED 0.78
Compound (SMILES): COc1cccc(-c2c(NC(=O)c3ccco3)oc3ccccc3c2=O)c1
InChIKey: GFVZTAWQXORWCC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 361.35, ALogP 4.31, HBA 5, HBD 1, PSA 81.68, QED 0.59
Compound (SMILES): Cc1ccc(CNC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1
InChIKey: FGYKZNSIDZYULM-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 469.56, ALogP 1.9, HBA 6, HBD 1, PSA 97.71, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)N2CCCC2)c1
InChIKey: GBAXIZXGDZHLTH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 204.27, ALogP 2.62, HBA 1, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): Cc1nc(N2CCCC2C(=O)O)c2oc3ccccc3c2n1
InChIKey: IQYLWHVFXDOCMW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.31, ALogP 2.74, HBA 5, HBD 1, PSA 79.46, QED 0.78
Compound (SMILES): Cc1ccc(Cl)c2sc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)nc12
InChIKey: MIBUPVYNSGJOKP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.32, ALogP 4.32, HBA 5, HBD 1, PSA 76.13, QED 0.69
Compound (SMILES): O=C(Nc1nccs1)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1
InChIKey: LDOXRSCJZRHMPX-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 341.42, ALogP 0.91, HBA 6, HBD 2, PSA 108.05, QED 0.86
Compound (SMILES): CCc1c(C(=O)Nc2ncn(Cc3cccc(C)c3)n2)csc1C
InChIKey: DJYYBSQADFPZOV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.45, ALogP 3.82, HBA 5, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): COC(=O)c1cc(Br)ccc1OC(=O)c1cccnc1
InChIKey: BONYFMAXPCECQA-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 336.14, ALogP 2.85, HBA 5, HBD 0, PSA 65.49, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)Cc2csc(-c3ccccc3)n2)cc1F
InChIKey: NGWQYCAOKPGVNO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.4, ALogP 4.44, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(c1sc2cc(F)ccc2c1Cl)N1CCN(c2ccccc2)CC1
InChIKey: QUHAGFXUEAOZFL-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 374.87, ALogP 4.66, HBA 3, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(=O)n(Cc4cccs4)ccc3nc2C)cc1
InChIKey: MYWKLYILTZQEGE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 405.48, ALogP 4.08, HBA 6, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): Clc1ccc2[nH]c(C3CCN(Cc4nnnn4C4CCCCC4)CC3)nc2c1
InChIKey: YVQQTFBMAUZYSC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.93, ALogP 4.09, HBA 6, HBD 1, PSA 75.52, QED 0.71
Compound (SMILES): Cc1cc(OCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2c(C)c(C)c(=O)oc2c1
InChIKey: IBZVPUIHHNSFOT-MSOLQXFVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 434.49, ALogP 2.9, HBA 6, HBD 0, PSA 81.75, QED 0.59
Compound (SMILES): CCCNC(=O)Cn1nc(-c2ccc(OC)cc2)c2cnc3ccc(F)cc3c21
InChIKey: RDMCKWBMJGBDRM-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 392.43, ALogP 3.93, HBA 5, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)Nc2ccccn2)c2ccccc21
InChIKey: WVXDUJLCPJAUFU-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 337.38, ALogP 2.73, HBA 5, HBD 1, PSA 73.22, QED 0.7
Compound (SMILES): COc1ccc2c(c1OC)c(=O)n1c3ccc(OC(C)C(=O)NCCN4CCOCC4)cc3c3ccnc2c31
InChIKey: NQXCIGLNRGUCQV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 530.58, ALogP 2.82, HBA 9, HBD 1, PSA 103.63, QED 0.31
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)NC(C)(C)C)cc1OC
InChIKey: MWWIKHFXAQFRPY-KAMYIIQDSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.49, ALogP 3.45, HBA 5, HBD 2, PSA 76.66, QED 0.74
Compound (SMILES): CCCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)cc1OCC
InChIKey: IAECZOWZBBVLBW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 479.58, ALogP 4.94, HBA 6, HBD 2, PSA 96.91, QED 0.36
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1
InChIKey: WXRXGLALWSAWSR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.55, ALogP 4.7, HBA 3, HBD 1, PSA 37.27, QED 0.61
Compound (SMILES): Cc1cnc(C(=O)OCC(=O)NC2CCCCCCC2)cn1
InChIKey: SUMBOVNIXWQCIW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.38, ALogP 2.17, HBA 5, HBD 1, PSA 81.18, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(C(CNS(C)(=O)=O)c3ccco3)CC2)cc1
InChIKey: JKPNHUXYPIPABO-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4666 nM (pChEMBL 5.329999923706055)
Descriptors: MW 379.48, ALogP 1.7, HBA 6, HBD 1, PSA 75.02, QED 0.79
Compound (SMILES): Clc1cc2c(c(Cn3cnc4ccccc43)c1)OCOC2
InChIKey: WYPDTCGQDBNCKA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 300.75, ALogP 3.6, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): Brc1cccc(OCCCN2CCCCCC2)c1.O=C(O)C(=O)O
InChIKey: HCBDWVSQAUSSQE-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.25, ALogP 4.09, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCCCC(=O)OC1=CN(Cc2ccccc2)S(=O)(=O)c2ccccc21
InChIKey: GFLXXTYWVPLMBN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.46, ALogP 3.92, HBA 4, HBD 0, PSA 63.68, QED 0.72
Compound (SMILES): Cc1ccc2c(CC(=O)OCC(=O)Nc3ccc(Cl)cn3)coc2c1
InChIKey: COHLULXQBOSZOJ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 358.78, ALogP 3.51, HBA 5, HBD 1, PSA 81.43, QED 0.71
Compound (SMILES): CCc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1
InChIKey: DDSRWPOHYBYCCA-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 425.51, ALogP 3.18, HBA 5, HBD 0, PSA 84.66, QED 0.59
Compound (SMILES): Cc1ccc2nc(NC(=O)CSc3nccn3Cc3ccc(Cl)cc3)sc2c1
InChIKey: PIEKUYSLHYMTGK-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 428.97, ALogP 5.23, HBA 6, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: FRSALIPXDMWDSD-PTNGSMBKSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.89, ALogP 4.63, HBA 6, HBD 2, PSA 108.3, QED 0.34