lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3C)o2)cc1C
InChIKey: IJJDPEBFSAZQOB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 353.45, ALogP 4.39, HBA 5, HBD 1, PSA 68.02, QED 0.69
Compound (SMILES): C=C(C)Cn1c(S)nnc1-c1ccncc1
InChIKey: GYHJQLOQTQUOHY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 232.31, ALogP 2.2, HBA 5, HBD 1, PSA 43.6, QED 0.65
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CSc3nnnn3-c3ccccc3)ns2)cc1
InChIKey: FUAPQTIQMIGVKB-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 409.5, ALogP 3.22, HBA 9, HBD 1, PSA 98.48, QED 0.49
Compound (SMILES): O=C(NC1CCCCCC1)C(=S)NCc1ccccc1
InChIKey: LEJSXENWXKNEKG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.43, ALogP 2.94, HBA 2, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): CCN1C(C(=O)c2ccccc2)=C(Nc2ccccc2C)c2ccccc2S1(=O)=O
InChIKey: WEMVZPSYYDHUHT-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 418.52, ALogP 4.68, HBA 4, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): Cc1noc(C)c1Cc1c(Cl)cccc1Cl
InChIKey: VGNJLSIZHGSJOS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 256.13, ALogP 4.19, HBA 2, HBD 0, PSA 26.03, QED 0.8
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCc2ccc(OC)c(OC)c2)cc1
InChIKey: XEWKGIAOIHGTEA-VIYPNLCUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 560.65, ALogP 5.36, HBA 7, HBD 2, PSA 112.19, QED 0.23
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIKey: WZKQMGQZLODSNQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.52, ALogP 4.39, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): O=C1CN(C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c2ccccc2N1
InChIKey: SMFBKQJAWVCWTP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 499.55, ALogP 3.8, HBA 8, HBD 1, PSA 98.58, QED 0.4
Compound (SMILES): CCCC1C2CN(C(C)C)CC=C2C(C#N)=C(N)C1(C#N)C#N
InChIKey: YJFXFXGJPWCQFN-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 309.42, ALogP 2.45, HBA 5, HBD 1, PSA 100.63, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc2c(c1)nc1n2CCN(C(C)c2ccccc2)C1
InChIKey: NAMFTTPTHIIQRM-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 334.42, ALogP 3.57, HBA 4, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): Cn1c(C(=O)NC2CCCCCC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: SNUABWFEUMGPLN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.45, ALogP 3.48, HBA 4, HBD 1, PSA 56.03, QED 0.72
Compound (SMILES): CCCCN(CC)Cc1ccc(CN=C(S)Nc2ccc(C)cc2Cl)o1
InChIKey: QUIXMYIKMXDKJF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.98, ALogP 5.76, HBA 3, HBD 2, PSA 40.77, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)n1
InChIKey: XEVHJCSSYCATMY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.52, ALogP 2.43, HBA 7, HBD 1, PSA 105.15, QED 0.7
Compound (SMILES): CN(Cc1ccc(Br)cc1)CC(O)COc1cccc(Br)c1
InChIKey: ANGVEPFEISKGIC-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 429.15, ALogP 4.08, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): O=C(c1ccc(N2CCOCC2)nc1)N1CCCCC1
InChIKey: LPHCCCSHUAKEGQ-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 275.35, ALogP 1.54, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): COc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc2nc(O)oc2c1
InChIKey: JMHGMQDTOZQGRO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.43, ALogP 1.53, HBA 7, HBD 3, PSA 130.76, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCCCCC2)cc1
InChIKey: ITBGTMPZNYGHRH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 3.03, HBA 4, HBD 2, PSA 84.5, QED 0.8
Compound (SMILES): O=C(CCSc1ccccc1)NC1CCCC1
InChIKey: XTMPCNRNWDDESY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 249.38, ALogP 3.23, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): CCc1ccc(Cn2nnc(C(=O)Nc3cccc(C)c3)c2N)cc1
InChIKey: POGUYSKSOSLJOA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.41, ALogP 3.03, HBA 5, HBD 2, PSA 85.83, QED 0.75
Compound (SMILES): COc1cc(Cl)cc(/C=C/c2ccc3cccc(O)c3n2)c1OC
InChIKey: DJAZMKZCTDJYCP-VQHVLOKHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.79, ALogP 4.78, HBA 4, HBD 1, PSA 51.58, QED 0.74
Compound (SMILES): Cc1cc2cc(CN(C(=O)C3CC3)C3CCCC3)c3nnnn3c2cc1C
InChIKey: YFAKSUCPWZBBNL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.47, ALogP 3.58, HBA 5, HBD 0, PSA 63.39, QED 0.71
Compound (SMILES): CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(CCBr)cc1
InChIKey: CQHBCYBMQUDJCP-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 46440 nM (pChEMBL 4.329999923706055)
Descriptors: MW 397.31, ALogP 5.39, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): COc1cc(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)ccc1O
InChIKey: NRPXFILPPVNPTR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.48, ALogP 3.74, HBA 7, HBD 2, PSA 112.47, QED 0.78
Compound (SMILES): CCOc1ccccc1-c1cc(-c2nnc(S)n2CC)c2ccccc2n1
InChIKey: OSRYPIOEJGZMAE-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 376.49, ALogP 4.87, HBA 6, HBD 1, PSA 52.83, QED 0.51
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(=O)NC2(CCCCC2)S1
InChIKey: PDLJYQTTWXXLFM-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 326.44, ALogP 2.54, HBA 6, HBD 1, PSA 79.19, QED 0.8
Compound (SMILES): Cc1noc2c1C(c1ccc(N(C)C)cc1)C1=C(O)CC(C)(C)CC1=N2
InChIKey: OJTVSEDPPHPOJS-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 351.45, ALogP 4.9, HBA 5, HBD 1, PSA 61.86, QED 0.84
Compound (SMILES): COCCN=C(S)N(CCO)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: ZPOVNLLVNQGTJA-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 393.47, ALogP 1.44, HBA 7, HBD 3, PSA 96.64, QED 0.28
Compound (SMILES): CCN(CCO)c1ncnc2c1sc1nc(C(C)C)c3c(c12)CC(C)(C)OC3
InChIKey: PNOAVVDOXZYJEN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.55, ALogP 4.03, HBA 7, HBD 1, PSA 71.37, QED 0.7
Compound (SMILES): CC(CCN(C)C)OC(=O)c1ccc(C(C)c2ccccc2)o1.Cl
InChIKey: MZABMNVRQHCMFC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.41, ALogP 3.93, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1c(Cl)c(N2CCN(c3ccc(F)cc3)CC2)cnn1-c1nc2ccccc2s1
InChIKey: LIEBNEQNPMWFSP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.92, ALogP 3.96, HBA 7, HBD 0, PSA 54.26, QED 0.48
Compound (SMILES): CC(=O)Nc1cccc(OCC(O)Cn2c(C)nc3ccccc32)c1
InChIKey: DKYJTKHSEXXRHB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.4, ALogP 2.74, HBA 5, HBD 2, PSA 76.38, QED 0.72
Compound (SMILES): CCOc1ccccc1NC(=O)COc1cccc(-n2cnnn2)c1
InChIKey: JXLVHCHNPQWTAY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.36, ALogP 2.08, HBA 7, HBD 1, PSA 91.16, QED 0.71
Compound (SMILES): COc1ccc(-c2cnn3ccc(-c4ccccc4O)nc23)cc1OC
InChIKey: SAOSKEQDVBMJSI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 347.37, ALogP 3.79, HBA 6, HBD 1, PSA 68.88, QED 0.61
Compound (SMILES): COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2ccc(Cl)cc2)n1
InChIKey: OINGUWIIIHDMOE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.79, ALogP 4.16, HBA 7, HBD 0, PSA 79.77, QED 0.46
Compound (SMILES): CC(=O)c1cccc(NC(S)=NC2CCCCCCC2)c1
InChIKey: UCQCWWFGBFXAHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.46, ALogP 4.7, HBA 2, HBD 2, PSA 41.46, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)C(c2cccs2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1
InChIKey: FLQWKEPDMWSDAF-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 480.61, ALogP 5.04, HBA 6, HBD 1, PSA 71.78, QED 0.35
Compound (SMILES): Cc1oc2c(c1C(=O)c1ccccc1)C(=O)C(=O)c1ccccc1-2
InChIKey: XEMFSKXFWNHKIS-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 316.31, ALogP 3.87, HBA 4, HBD 0, PSA 64.35, QED 0.53
Compound (SMILES): COc1cc(NC(=S)NC(=O)c2c(OC)cccc2OC)ccc1NC(=O)c1cccs1
InChIKey: SHOZXINXIKCWMQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 471.56, ALogP 4.15, HBA 7, HBD 3, PSA 97.92, QED 0.45
Compound (SMILES): CCc1ccccc1N=C(S)NCc1cccn1C
InChIKey: KOBUAWHIPXCZAD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.41, ALogP 3.29, HBA 2, HBD 2, PSA 29.32, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CNC(=O)c2nn(-c3ccc(OC)cc3OC)c(=O)c3ccccc23)CC1
InChIKey: YTKSLZYLSSSLRD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 523.55, ALogP 1.43, HBA 9, HBD 1, PSA 132.3, QED 0.49
Compound (SMILES): Cc1ccc2[nH]c(-c3cccnc3SCC(=O)N3c4ccccc4CC3C)nc2c1
InChIKey: GNTORSDNBSXIGO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.53, ALogP 5, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): Cc1ccc(C)c(OCc2ccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)o2)c1
InChIKey: HSGJEOXQNIKLBG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.36, ALogP 3.9, HBA 5, HBD 1, PSA 75.27, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(O)n2)cc1
InChIKey: UEJYFUADCJOTEZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 294.23, ALogP 3.35, HBA 4, HBD 1, PSA 66.14, QED 0.92
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NCC4CCCO4)cc3)c(=O)c3ccccc32)c1
InChIKey: ILWYUFDYONTFDI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 540.62, ALogP 3.25, HBA 7, HBD 2, PSA 111.43, QED 0.36
Compound (SMILES): N=C(NNC(=O)c1ccc(F)cc1)c1cc2ccccc2oc1=O
InChIKey: AENSELAZPIOPKW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 325.3, ALogP 2.19, HBA 4, HBD 3, PSA 95.19, QED 0.29
Compound (SMILES): Cc1cc(C)n2nc(C(F)(F)F)c(-c3ccccc3)c2n1
InChIKey: LEPGCZIULAGLAN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.28, ALogP 4.03, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): O=C(CCc1ccccc1)NC(=S)Nc1ccccc1Br
InChIKey: MEARWRYSHJHXJC-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 363.28, ALogP 3.89, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CCOc1ccc(C(C(=O)NC2CCCC2)N(CCCO)C(=O)c2ccc(-c3ccccc3)[nH]2)cc1
InChIKey: JBIRSYASIAOSPA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 489.62, ALogP 4.71, HBA 4, HBD 3, PSA 94.66, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1Cl
InChIKey: UNBNTCSOCFNAFJ-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 383.84, ALogP 2.98, HBA 3, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): Cn1c(Cc2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: QUCYHZWVKSQITJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.54, ALogP 2.85, HBA 6, HBD 0, PSA 54.26, QED 0.59
Compound (SMILES): Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1ccc(Cl)cc1
InChIKey: YYGHREHMWUMBEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.85, ALogP 4.72, HBA 4, HBD 1, PSA 53.68, QED 0.73
Compound (SMILES): Cc1cc(C)n(-c2ncnc3sc(C)c(C)c23)n1
InChIKey: MGONAEQHSPRHTR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.35, ALogP 3.11, HBA 5, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): COc1cc(/C=C2\SC(NS(=O)(=O)Cc3ccccc3)=NC2=O)c([N+](=O)[O-])cc1OC
InChIKey: KFCKWSNPKIIHAM-MFOYZWKCSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 463.49, ALogP 2.7, HBA 8, HBD 1, PSA 137.2, QED 0.38
Compound (SMILES): CC1=C(C(=O)N2CCOCC2)C(c2cc(C)cs2)NC(=O)N1
InChIKey: VNZVAJOGZDBEQA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.4, ALogP 1.54, HBA 4, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): Clc1cccc(-c2csc(Nc3cccnc3)n2)c1
InChIKey: TYDLBYKMMQYLSJ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 287.78, ALogP 4.6, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): COCCCn1c2nc3ccccc3nc2c2c(=O)n(-c3ccccc3OC)cnc21
InChIKey: WJCWFJDYGPTZDD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.45, ALogP 3.33, HBA 8, HBD 0, PSA 84.06, QED 0.4
Compound (SMILES): COc1ccccc1Oc1coc2c(CN3CCN(C)CC3)c(O)ccc2c1=O
InChIKey: HYCKJPSLSJCOSJ-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 396.44, ALogP 3.05, HBA 7, HBD 1, PSA 75.38, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2c(OC)cccc2OC)CC1.Cl
InChIKey: KWALHNDTRGVITK-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 402.49, ALogP 2.27, HBA 7, HBD 1, PSA 63.63, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(CCCc3nc4cc([N+](=O)[O-])ccc4[nH]3)nc2c1
InChIKey: HIJXFOFEBGDCDQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.34, ALogP 3.43, HBA 6, HBD 2, PSA 143.64, QED 0.39
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)CSc2ccc(NC(C)=O)cc2)c1C
InChIKey: CPYKUCFOSMJJCB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.51, ALogP 4.25, HBA 5, HBD 1, PSA 60.33, QED 0.55
Compound (SMILES): N#CC1=C([C-](C#N)C#N)NC(O)(c2ccccc2)C([n+]2ccccc2)C1c1cccs1
InChIKey: WZTPXPWEUVKTTF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 423.5, ALogP 3.21, HBA 6, HBD 2, PSA 107.51, QED 0.49
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)c2cccs2)nc1-c1cccs1
InChIKey: ROLRTMFEEBDCDD-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 24130 nM (pChEMBL 4.619999885559082)
Descriptors: MW 359.46, ALogP 3.82, HBA 8, HBD 1, PSA 86.87, QED 0.42
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2cccc(C)c2C)cc1
InChIKey: OBZSCIMRMLYDDH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 400.48, ALogP 4.77, HBA 5, HBD 0, PSA 53.35, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)CCN2C=CC(C(F)(F)F)=NCC2)cc1
InChIKey: CKOJKUOVUDKDDH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.37, ALogP 2.6, HBA 4, HBD 0, PSA 49.74, QED 0.84
Compound (SMILES): O=C(NCc1cccnc1)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccccc1
InChIKey: GQKWBNDYWJXUIP-HAHDFKILSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 491.47, ALogP 5.45, HBA 4, HBD 2, PSA 84.23, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)cc1
InChIKey: LUIVEIGGLACZCO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 511.4, ALogP 3.68, HBA 5, HBD 2, PSA 115.04, QED 0.41
Compound (SMILES): Cc1cccc(Cn2c(C(C)(C)C)cc3cccnc32)c1
InChIKey: JTMZNFHJPKPQDT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.4, ALogP 4.69, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)NN=C(Cc2ccccc2)Cc2ccccc2)cc1)N1CCOCC1
InChIKey: FJRQIIMNYSOJAL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 508.67, ALogP 3.84, HBA 5, HBD 2, PSA 83.03, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CC(C)OC(C)C3)nc3c(C)cccn3c2=O)cc1
InChIKey: UKXIQNKPLCNAFV-CIAFOILYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 478.57, ALogP 3.26, HBA 8, HBD 0, PSA 104.77, QED 0.53
Compound (SMILES): CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC
InChIKey: GPSZYGJYKNXIRT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 488.59, ALogP 3.86, HBA 7, HBD 1, PSA 94.28, QED 0.39
Compound (SMILES): Cc1ccc(C)c(NC(S)=NNC(=O)c2ccc(Br)o2)c1
InChIKey: ZBCDIULMPGHKDR-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 368.26, ALogP 3.7, HBA 3, HBD 3, PSA 66.63, QED 0.34
Compound (SMILES): Cc1cccc(N2CC(C(=O)Nc3nnc(SCc4ccccn4)s3)CC2=O)c1
InChIKey: BROFFDIVXYBIDV-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 425.54, ALogP 3.53, HBA 7, HBD 1, PSA 88.08, QED 0.48
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3C2C(=O)c2cc(C)ccc2O)cc1
InChIKey: WYHSUVLZDYDTEB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.41, ALogP 4.59, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): Cn1cc(/C=C2\SC(=O)N(c3ccc(O)cc3)C2=O)c2ccccc21
InChIKey: YFBMFDZRMWDSAD-YVLHZVERSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.4, ALogP 4.12, HBA 5, HBD 1, PSA 62.54, QED 0.71
Compound (SMILES): C=CCOc1ccccc1CNc1ccc2c(c1)OCCO2.Cl
InChIKey: AYZLXNBAUPLVPV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 297.35, ALogP 3.63, HBA 4, HBD 1, PSA 39.72, QED 0.83
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)nc2c1
InChIKey: VDUOQQNGBJAFDX-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 487.56, ALogP 3.71, HBA 8, HBD 3, PSA 139.21, QED 0.32
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(OCC3CCCO3)cc2)s1
InChIKey: USXIPBGGMWLVAU-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 318.4, ALogP 3.26, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): Cc1ccccc1/C=C/C(=O)NCC(=O)N1CCC(N(C)C2CCCCC2C)CC1
InChIKey: SREWELXVCFVELC-OUKQBFOZSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  14469.73 nM (pChEMBL 4.840000152587891)
Descriptors: MW 411.59, ALogP 3.63, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): COc1ccc(/C=C/C(O)=C2\C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)cc1OC
InChIKey: XHOWOIUPYSRPDA-NRRWAGCZSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 6092 nM (pChEMBL 5.210000038146973)
Descriptors: MW 426.47, ALogP 3.5, HBA 6, HBD 2, PSA 105.17, QED 0.3
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCC(CNc2nc(S)nc3ccccc23)CC1
InChIKey: UJFAECHDVGOFDQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.61, ALogP 5.14, HBA 5, HBD 3, PSA 66.91, QED 0.33
Compound (SMILES): COc1cccc(NS(=O)(=O)c2cc(C)ccc2OC)c1
InChIKey: YGJAZKIUNSOLTE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.37, ALogP 2.81, HBA 4, HBD 1, PSA 64.63, QED 0.92
Compound (SMILES): COc1ccc(CCNC(=O)c2nonc2N)cc1
InChIKey: WOBOZMURRWVVAW-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 262.27, ALogP 0.63, HBA 6, HBD 2, PSA 103.27, QED 0.82
Compound (SMILES): CCN1/C(=C/c2sc3ccccc3[n+]2CC)C=Cc2ccc(C)cc21.[I-]
InChIKey: ZMOLMPITKRAWST-UHFFFAOYSA-M
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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.51, ALogP 5.41, HBA 2, HBD 0, PSA 7.12, QED 0.57
Compound (SMILES): COc1ccc(CCNC(=O)CCC2COc3ccccc3O2)cc1OC
InChIKey: FLKQPSOYSALBKJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.43, ALogP 2.98, HBA 5, HBD 1, PSA 66.02, QED 0.77
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(Br)o1
InChIKey: PIYUOQBROIUTOD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.14, ALogP 3.1, HBA 2, HBD 1, PSA 42.24, QED 0.9
Compound (SMILES): CC1(C(=O)NNC(=O)c2ccc(=O)oc2)CC1Br
InChIKey: XMYPLAYZCHLORV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.12, ALogP 0.57, HBA 4, HBD 2, PSA 88.41, QED 0.62
Compound (SMILES): COCC(=O)Nc1c(C(=O)Nc2cccc(OC)c2)oc2ccccc12
InChIKey: TZYFSQFBKOXPBF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.36, ALogP 3.28, HBA 5, HBD 2, PSA 89.8, QED 0.71
Compound (SMILES): N#CC1=C(N)Oc2cc(N)ccc2C1c1ccc(F)cc1
InChIKey: RCCOFOKSOMYESV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.29, ALogP 2.63, HBA 4, HBD 2, PSA 85.06, QED 0.79
Compound (SMILES): CC(=O)NC(C)C(=O)OCC(=O)c1ccc(Cl)s1
InChIKey: WYBHXGOYQKGXDI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.74, ALogP 1.65, HBA 5, HBD 1, PSA 72.47, QED 0.66