lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/Nc1ccc(F)cc1F)c1ccco1
InChIKey: KTEAKLUXZUBCOY-AATRIKPKSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 252.4 nM (pChEMBL 6.599999904632568)
Descriptors: MW 249.22, ALogP 3.37, HBA 3, HBD 1, PSA 42.24, QED 0.67
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc23)CC1
InChIKey: OBUKKGSQMPWBGM-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 17866.1 nM (pChEMBL 4.75)
Descriptors: MW 446.89, ALogP 4.14, HBA 5, HBD 0, PSA 79.54, QED 0.47
Compound (SMILES): O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: XUMNCGLQAXIZJU-MMPACVFLSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 > 71469 nM (pChEMBL 4.145999908447266)
Descriptors: MW 385.47, ALogP 3.73, HBA 5, HBD 1, PSA 70.75, QED 0.6
Compound (SMILES): C=CCn1c(C)c(/C=C/c2cc[n+](C)cc2)c2ccccc21.[I-]
InChIKey: DPTNFHFZDVUNGC-UHFFFAOYSA-M
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 1878 nM (pChEMBL 5.730000019073486)
Descriptors: MW 289.4, ALogP 4.13, HBA 1, HBD 0, PSA 8.81, QED 0.5
Compound (SMILES): O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: XUMNCGLQAXIZJU-MMPACVFLSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 > 71469 nM (pChEMBL 4.145999908447266)
Descriptors: MW 385.47, ALogP 3.73, HBA 5, HBD 1, PSA 70.75, QED 0.6
Compound (SMILES): N#Cc1c(Nc2ccccc2)sc(C(=O)c2ccccc2)c1N
InChIKey: FJRNCFFZUUPTSS-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 319.39, ALogP 4.18, HBA 5, HBD 2, PSA 78.91, QED 0.71
Compound (SMILES): CCCN(CCC)c1nc(Cl)nc(NCc2ccco2)n1
InChIKey: UNQCRGVEZZJMHX-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 309.8, ALogP 3.36, HBA 6, HBD 1, PSA 67.08, QED 0.81
Compound (SMILES): Cc1nn(C(=O)Cn2ccc([N+](=O)[O-])n2)c(C)c1Br
InChIKey: ZAITUPNAOYZUID-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 328.13, ALogP 1.71, HBA 7, HBD 0, PSA 95.85, QED 0.63
Compound (SMILES): CCOC(=O)Cc1nnc(NC(=O)CSc2n[nH]c3c4ccccc4nc-3n2)s1
InChIKey: DTRIIOPPTBCASG-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 429.49, ALogP 2.15, HBA 10, HBD 2, PSA 135.64, QED 0.33
Compound (SMILES): C/C=C(\C)CN1CCC(n2nccc2NC(=O)c2ccc(OC)cc2)CC1
InChIKey: VEDVFWXESWZMRY-AYSLTRBKSA-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 368.48, ALogP 3.75, HBA 5, HBD 1, PSA 59.39, QED 0.79
Compound (SMILES): CCc1noc(C)c1C(=O)N1CCCC(C(=O)c2ccc(OC)c(F)c2)C1
InChIKey: UQWJXABKKFQNRX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 374.41, ALogP 3.43, HBA 5, HBD 0, PSA 72.64, QED 0.75
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)Nc3ccccc3)oc2C)cc1
InChIKey: HDTYMPQNMZFWLS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.38, ALogP 4.73, HBA 3, HBD 1, PSA 51.47, QED 0.74
Compound (SMILES): COc1ccc(O)c(N)c1.Cl
InChIKey: YWKXUUGVLZIYEG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 139.15, ALogP 0.98, HBA 3, HBD 2, PSA 55.48, QED 0.45
Compound (SMILES): Cc1ccccc1C(=O)NCc1ccncc1
InChIKey: MDZCCUAYVWYPBG-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 226.28, ALogP 2.32, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCSC2)cc1C
InChIKey: FYAUUCDPONNRRM-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 273.38, ALogP 1.7, HBA 4, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIKey: UKPVVEINPACVSQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.8, ALogP 4.39, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CCN(CC#CCC(O)(c1ccccc1)C1CCCC1)C(C)C.Cl
InChIKey: FHFCKLDRGXWJLU-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 313.49, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCOC(=O)c1c(N)sc(C(=O)N(C)C)c1CN1CCOCC1
InChIKey: LYVMWQXBOGNVNA-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 341.43, ALogP 1.04, HBA 7, HBD 1, PSA 85.1, QED 0.81
Compound (SMILES): COc1ccc(C2C(C(=O)NCc3ccccn3)c3ccccc3C(=O)N2C)cc1OC
InChIKey: WVBNINPRELCVIX-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 431.49, ALogP 3.33, HBA 5, HBD 1, PSA 80.76, QED 0.65
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCc1ccncc1
InChIKey: JATCJXRMUCFNQR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.46, ALogP 2.58, HBA 5, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): COc1ccc(C(=O)N2CCOC2CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: GSZBZVUDWSFUBO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.44, ALogP 0.66, HBA 7, HBD 2, PSA 115.43, QED 0.63
Compound (SMILES): O=C1CCCC2=C1C1(O)C(=O)c3ccccc3C1(O)O2
InChIKey: RQRSZYHVVUHFRF-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 272.26, ALogP 0.8, HBA 5, HBD 2, PSA 83.83, QED 0.73
Compound (SMILES): CCOC(=O)/C=C1\SCC(=O)N1CCOc1cccc(Br)c1
InChIKey: HIHOZGQVOONEEO-ZROIWOOFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.27, ALogP 2.81, HBA 5, HBD 0, PSA 55.84, QED 0.56
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\NNC(=O)C3COc4ccccc4O3)c3ccccc3C2=O)cc1
InChIKey: CADJXJZULCWBCH-ZHZULCJRSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 455.47, ALogP 2.98, HBA 6, HBD 2, PSA 96.97, QED 0.36
Compound (SMILES): O=c1cc(CN2CCN(c3ccccc3)CC2)c2c(ccc3ccccc32)o1
InChIKey: ZABWPWQSDAKQML-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.45, ALogP 4.27, HBA 4, HBD 0, PSA 36.69, QED 0.4
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCC4)CC1
InChIKey: KTIQTSDWYMJDPX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 537.64, ALogP 3.54, HBA 6, HBD 2, PSA 125.9, QED 0.47
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccco2)c1C
InChIKey: URKZHGZSAZLXIB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.39, ALogP 2.99, HBA 3, HBD 1, PSA 59.31, QED 0.94
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Br)o3)s2)cc1
InChIKey: JGTZKOADSIAIBS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.37, ALogP 3.84, HBA 8, HBD 3, PSA 126.22, QED 0.34
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2=C(C)N=C(S)NC2c2ccccc2C(F)(F)F)sc(C)c1C
InChIKey: XURWFFWCEJMDAL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 497.56, ALogP 5.4, HBA 6, HBD 3, PSA 79.79, QED 0.38
Compound (SMILES): CNC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CCC2
InChIKey: FEMNBZIMNPGIDN-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 314.41, ALogP 3.16, HBA 3, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): Cc1nn2c3c(cnc2c1-c1ccccc1)C(=O)CC(C)C3
InChIKey: NJDXBOBMBPVBEO-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 291.35, ALogP 3.47, HBA 4, HBD 0, PSA 47.26, QED 0.69
Compound (SMILES): CCOC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1
InChIKey: XUIOAEONZGTDDT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.71, ALogP 2.49, HBA 4, HBD 2, PSA 84.08, QED 0.85
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)n2C)cc1
InChIKey: MPDJEIJGZVWQFI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.45, ALogP 2.7, HBA 7, HBD 1, PSA 82.18, QED 0.61
Compound (SMILES): Fc1ccc(Nc2cccc3nccnc23)cc1
InChIKey: RSYQEHSCEOGLEJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 239.25, ALogP 3.51, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): O=c1oc2ccccc2c2c1ncn2CCN1CCOCC1
InChIKey: KZCFGMUFLJWJLD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 299.33, ALogP 1.47, HBA 6, HBD 0, PSA 60.5, QED 0.69
Compound (SMILES): COc1ccc(-n2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc3c(c2=O)SCC3)cc1
InChIKey: XKYKWBUWUQCXTK-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 494.64, ALogP 3.33, HBA 8, HBD 0, PSA 67.67, QED 0.38
Compound (SMILES): CC(C)(C)c1cc[n+](C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1
InChIKey: QFLMQIMVEYAESD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.53, ALogP 4.28, HBA 4, HBD 0, PSA 86.26, QED 0.56
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: YFZQGDORPWGDEA-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 344.44, ALogP 2.4, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C(Cc1ccccc1)NC(NCCc1ccccc1)C(Cl)(Cl)Cl
InChIKey: OXFXQRYAMORMSJ-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 385.72, ALogP 3.87, HBA 2, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): O=C(Cn1c(=O)n(CC2CCCO2)c(=O)c2ccccc21)c1ccccc1
InChIKey: WSAUNOPVRDDFBO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.4, ALogP 2.23, HBA 6, HBD 0, PSA 70.3, QED 0.65
Compound (SMILES): COc1ccc(C2OC(=O)CC2C(=O)NC(C)C)cc1
InChIKey: ZVUNXGAXVMCAKL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 277.32, ALogP 1.82, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): Br.Cc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)cc1C
InChIKey: TXYNPYAQJMLMAD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.57, ALogP 4.96, HBA 5, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCCCn1ccnc1
InChIKey: CVTYZUSWECNKFE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 422.51, ALogP 0.8, HBA 7, HBD 1, PSA 102.76, QED 0.6
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1C1CC=CCC1
InChIKey: IPZCDWLMVIKJAK-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 258.35, ALogP 2.09, HBA 5, HBD 2, PSA 99.62, QED 0.7
Compound (SMILES): Cc1ccc(N2C(=O)C3C(C2=O)N2C(c4cccs4)C4C(=O)N(c5ccc(C)cc5)C(=O)C4N2C3c2cccs2)cc1
InChIKey: SOEGIFSLPAGFKR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 594.72, ALogP 4.87, HBA 8, HBD 0, PSA 81.24, QED 0.31
Compound (SMILES): Cc1ccnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIKey: YCTJDGGSVYNCHN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.32, ALogP 2.67, HBA 6, HBD 0, PSA 85.99, QED 0.28
Compound (SMILES): CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3cc(C(F)(F)F)[nH]n3)C2)c1
InChIKey: GEQPPDSGGJGCMC-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 409.41, ALogP 3.95, HBA 4, HBD 1, PSA 75.29, QED 0.76
Compound (SMILES): CCOc1cc2c(C)cc(=O)oc2cc1Cl
InChIKey: HUJJBZHLUSCDLB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 238.67, ALogP 3.15, HBA 3, HBD 0, PSA 39.44, QED 0.75
Compound (SMILES): O=C(O)c1ccc(-n2nnnc2Oc2ccccc2C(=O)N2CCOCC2)cc1
InChIKey: OQIDETUZZNAAHN-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 395.38, ALogP 1.63, HBA 8, HBD 1, PSA 119.67, QED 0.69
Compound (SMILES): Cc1c(CN(C)Cc2cn(C)nc2-c2ccccc2F)[nH]c2ccccc12
InChIKey: VNYLGEAYZFFEEM-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 362.45, ALogP 4.65, HBA 3, HBD 1, PSA 36.85, QED 0.56
Compound (SMILES): Cn1c(SCC(O)c2ccccc2)nnc1-c1ccc2ccccc2c1
InChIKey: QXHJNIHRJKFPMQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.47, ALogP 4.46, HBA 5, HBD 1, PSA 50.94, QED 0.53
Compound (SMILES): CCCCOc1ccc(CN(C)c2ncnc(N)n2)cc1
InChIKey: SJAMTEGGBOTKID-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 287.37, ALogP 2.27, HBA 6, HBD 1, PSA 77.16, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)C1C3CCC(C3)C1[S+]([O-])N2
InChIKey: SNZUAMJDPKNTCJ-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 25573 nM (pChEMBL 4.590000152587891)
Descriptors: MW 247.36, ALogP 2.97, HBA 2, HBD 1, PSA 35.09, QED 0.72
Compound (SMILES): COc1ccccc1-c1c(C(F)(F)F)n[nH]c1-c1ccc(O)cc1O
InChIKey: QMQLKXZRLSKARP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.3, ALogP 4.18, HBA 4, HBD 3, PSA 78.37, QED 0.66
Compound (SMILES): O=C(Oc1ccc(Cl)cc1)c1ccc(COC(=O)c2cnccn2)cc1
InChIKey: GGFWSAXKDHCCRF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.78, ALogP 3.71, HBA 6, HBD 0, PSA 78.38, QED 0.5
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccoc1)NCCCn1ncc2ccccc21
InChIKey: QVMLPDKCOPBJLE-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 395.46, ALogP 1.53, HBA 6, HBD 2, PSA 92.4, QED 0.56
Compound (SMILES): COc1cccc(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1
InChIKey: KYYFMMVSNZPDCM-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.52, ALogP 3.42, HBA 7, HBD 1, PSA 85.17, QED 0.7
Compound (SMILES): Cc1ccc(CNC(=O)C23CN(Cc4ccccc4)CC2C(c2ccc([N+](=O)[O-])cc2)=NO3)o1
InChIKey: MRBINCMUBDCBPR-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 460.49, ALogP 3.42, HBA 7, HBD 1, PSA 110.21, QED 0.43
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)c2c(C)cccc2C)c(OCC(C)C)n1
InChIKey: NJDMXAVKFDXKSS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.48, ALogP 4.18, HBA 4, HBD 0, PSA 56.26, QED 0.81
Compound (SMILES): CCOC(=O)C(O)(NC(=O)c1cccnc1)C(F)(F)F
InChIKey: XLSNZNXIGXZYRF-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 292.21, ALogP 0.63, HBA 5, HBD 2, PSA 88.52, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIKey: DDOYRHFQKHYHMM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.96, ALogP 3.69, HBA 5, HBD 0, PSA 70.58, QED 0.59
Compound (SMILES): CC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3cccs3)cc2NC1=O
InChIKey: GEHKMSVNMFTKSU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.54, ALogP 2.66, HBA 6, HBD 2, PSA 92.34, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3cc(C)cc(C)c3)ccc2Cl)cc1
InChIKey: UTBPKBVVVOHFBH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.94, ALogP 5.32, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCOCC2)cc1
InChIKey: MKYLGTNRNXMLPB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.46, ALogP 2.96, HBA 4, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): COc1c(CC=C(C)C)cc(C2CC(=O)c3c(O)cc(O)cc3O2)c(CC=C(C)C)c1O
InChIKey: RYBGOKVPJPOMQW-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1869 nM (pChEMBL 5.730000019073486)
Descriptors: MW 438.52, ALogP 5.54, HBA 6, HBD 3, PSA 96.22, QED 0.51
Compound (SMILES): CCNc1nc(C)c(CN(C(C)=O)c2ccccc2)nc1C#N
InChIKey: PYXLLRIFIPALBS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.37, ALogP 2.64, HBA 5, HBD 1, PSA 81.91, QED 0.92
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccco1
InChIKey: VCCBPLBFUKSJOL-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 324.75, ALogP 2.76, HBA 4, HBD 3, PSA 91.57, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)CN(C(S)=Nc1ccc(OC(F)F)cc1)CC2
InChIKey: JFHGPFPDCWCUHT-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 394.44, ALogP 4.28, HBA 4, HBD 1, PSA 43.29, QED 0.47
Compound (SMILES): CCOc1ccc(CNCCN2CCCC2)cc1.O=C(O)C(=O)O
InChIKey: VFSYMZKCYLTLSD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.37, ALogP 2.27, HBA 3, HBD 1, PSA 24.5, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(OC(C)=O)c(OCC)c1
InChIKey: CBTGOMMNIQTEII-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 432.5, ALogP 3.22, HBA 8, HBD 0, PSA 94.5, QED 0.5
Compound (SMILES): CCNC(=O)CC1C(=O)N(c2ccc(F)cc2)C(=O)N1Cc1ccc(OC)cc1
InChIKey: HVCFUEOZKWEDPT-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 399.42, ALogP 2.7, HBA 4, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): O=C1CCCC(=O)C1=NNc1c(Cl)cc(Cl)cc1Cl
InChIKey: PYELIQBZMGWZSJ-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.58, ALogP 3.74, HBA 4, HBD 1, PSA 58.53, QED 0.84
Compound (SMILES): O=C(Nn1c(-c2ccc(Br)cc2)nc2ccccc2c1=O)c1ccc([N+](=O)[O-])cc1
InChIKey: LAOVGRWZPNJHAA-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 465.26, ALogP 4.12, HBA 6, HBD 1, PSA 107.13, QED 0.36
Compound (SMILES): CCc1ccc(Nc2cnn(-c3nc4ccccc4s3)c(=O)c2Cl)cc1
InChIKey: RICQOUPGKFCKEX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.88, ALogP 4.8, HBA 6, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): CSCCC(NC(C)=O)C(=O)OCC(=O)N(c1ccccc1)c1ccccc1
InChIKey: RTRQZFNQANULHU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 400.5, ALogP 3.15, HBA 5, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): Cc1ccsc1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: LKCDPAXZFZKOOC-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 284.38, ALogP 3.51, HBA 2, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(Cl)cc1
InChIKey: DKLSGJKBBPSQPZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 330.82, ALogP 3.42, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): Cc1ccc(C(=O)COc2ccccc2-c2ccccc2)cc1C
InChIKey: DBQUWVLDWIYJKR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.4, ALogP 5.23, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): Cc1ccc(-c2nnc3sc(C4COc5ccccc5O4)nn23)cc1
InChIKey: ZCTBPADECTYBBN-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 350.4, ALogP 3.67, HBA 7, HBD 0, PSA 61.54, QED 0.55
Compound (SMILES): Cc1cc(C)nc(NC(=O)c2cc(Br)ccc2Cl)n1
InChIKey: NJHYNLBHQXGTJD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.61, ALogP 3.76, HBA 3, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): O=C1CCCC(=O)C1=CNCc1ccccc1
InChIKey: FBPZOSSSYCMJRT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 229.28, ALogP 1.98, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): COc1ccc(-c2ccccc2)cc1NCc1ccccc1C
InChIKey: IUPMREQAKIZPQH-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 303.41, ALogP 5.28, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1
InChIKey: NPUKKLNOJTXUGO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 401.49, ALogP 2.23, HBA 4, HBD 2, PSA 95.58, QED 0.8
Compound (SMILES): O=S(=O)(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccccc1F
InChIKey: JJQIXDLZVZMMGY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.45, ALogP 3.6, HBA 5, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): O=C(COC(=O)c1cnc(Cl)c(Cl)c1)NCc1ccc2c(c1)OCO2
InChIKey: ZSPNKQMDZAMGNW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 383.19, ALogP 2.59, HBA 6, HBD 1, PSA 86.75, QED 0.63
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1cccc(C(F)(F)F)c1
InChIKey: LODAFZDHXLWANX-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 442.44, ALogP 3.81, HBA 7, HBD 2, PSA 97.12, QED 0.54
Compound (SMILES): CNC(SCC(=O)c1cccc(Cl)c1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: JIQBAEYTLVPJAA-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 381.84, ALogP 1.74, HBA 6, HBD 1, PSA 86.79, QED 0.47
Compound (SMILES): COc1cc(C#N)c(NC(=O)CN2CCN(CCO)CC2)cc1OC
InChIKey: YZUIQJTWMPXEER-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 348.4, ALogP 0.12, HBA 7, HBD 2, PSA 98.06, QED 0.72
Compound (SMILES): CC1CCN(CC(=O)c2ccc3c(c2)OCCO3)CC1.O=C(O)C(=O)O
InChIKey: NNADLZWMHMRQAK-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 275.35, ALogP 2.37, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)N2CCCC2C(=O)NCc2ccc(C)cc2)cc1
InChIKey: LJPHWEGDXJNHRV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.45, ALogP 3.32, HBA 3, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): S=C(c1ccc2c(c1)OCO2)N1CCCCCC1
InChIKey: DABLROLMJGOBHU-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 263.36, ALogP 2.97, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)NCC1CCCO1
InChIKey: SUMILXXKQXLAGE-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 376.44, ALogP 1.39, HBA 7, HBD 2, PSA 106.35, QED 0.67
Compound (SMILES): Nc1c(Cl)ncnc1NCc1ccccc1
InChIKey: PXAHAMMJAMIFCL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 234.69, ALogP 2.32, HBA 4, HBD 2, PSA 63.83, QED 0.8