lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CN2CCc3ccccc3C2)ccc1O
InChIKey: BENCJXKELSLPQJ-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 269.34, ALogP 2.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F
InChIKey: FGBWKSPCWOUKID-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 452.31, ALogP 5.63, HBA 4, HBD 1, PSA 72.2, QED 0.32
Compound (SMILES): CCOC(=O)CSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)o1
InChIKey: PDENIBCNFNVHFM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 453.52, ALogP 3.89, HBA 8, HBD 0, PSA 102.6, QED 0.2
Compound (SMILES): COc1cc(OC)cc(-c2nnc(S)n2-c2cc(OC)ccc2OC)c1
InChIKey: COFAMZLWWRKPKB-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 373.43, ALogP 3.26, HBA 8, HBD 1, PSA 67.63, QED 0.67
Compound (SMILES): COc1ccc2nc(O)c(CN(C(=O)COc3ccccc3)C(C)C)cc2c1
InChIKey: UPZHFVWPNONEJJ-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 380.44, ALogP 3.77, HBA 5, HBD 1, PSA 71.89, QED 0.68
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)C3(Cc4cc(C)ccc4N(C)C3)C2=O)c1
InChIKey: MLPUERASAJNOJS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 363.42, ALogP 2.57, HBA 4, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): COc1ccc(Nc2nc(NN)nc(Nc3ccc(OC)cc3)n2)cc1
InChIKey: LQZRVEWMEHEZEA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.39, ALogP 2.66, HBA 9, HBD 4, PSA 119.24, QED 0.38
Compound (SMILES): CC(Oc1ccccc1)C(=O)OCn1nnc2ccccc2c1=O
InChIKey: MHYSSTVZYVHMHL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.32, ALogP 1.76, HBA 7, HBD 0, PSA 83.31, QED 0.66
Compound (SMILES): O=C/C(=C\Nc1ccc(Cl)cn1)c1nc2ccccc2o1
InChIKey: SBZHSRVHNWQWKW-JXMROGBWSA-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 299.72, ALogP 3.53, HBA 5, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c1
InChIKey: YZVLTTMYSYJYTQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 395.5, ALogP 3.64, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): COc1cccc(OP(=O)(Nc2ccccc2)Oc2cccc(OC)c2)c1
InChIKey: QGSISOQHGKBIQO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 385.36, ALogP 5.38, HBA 5, HBD 1, PSA 66.02, QED 0.53
Compound (SMILES): Cc1ccccc1NC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21
InChIKey: ZYMKWULJAZHKBF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.49, ALogP 4.29, HBA 4, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): Cc1cc(C)cc(NC(=O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)c1
InChIKey: INRNUVOUWXMICH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.5, ALogP 5.33, HBA 4, HBD 1, PSA 68.54, QED 0.42
Compound (SMILES): COc1ccc(-n2c(CN3CCC(C)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1
InChIKey: YNKXQNBEBKTYCN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.48, ALogP 3.54, HBA 8, HBD 0, PSA 99.73, QED 0.43
Compound (SMILES): O=C(N=Nc1ccc(NOC(=O)c2ccccc2Br)cc1)c1ccccc1O
InChIKey: VSGHAONSTHREHE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.25, ALogP 5.26, HBA 6, HBD 2, PSA 100.35, QED 0.42
Compound (SMILES): O=C(COc1ccccc1)NNc1c2ccccc2nc2ccccc12
InChIKey: HQOIOCGVQBGENM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.91, HBA 4, HBD 2, PSA 63.25, QED 0.43
Compound (SMILES): CC(C)(C)c1nnc2sc(SCC(=O)c3cccs3)nn2c1=O
InChIKey: CSYMLDTVWKJDHS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.49, ALogP 2.88, HBA 9, HBD 0, PSA 77.22, QED 0.52
Compound (SMILES): O/C(=C(\C([S-])=NCc1ccccc1)[n+]1ccccc1)c1ccc(Cl)s1
InChIKey: URAPOSTVLFMLTB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 386.93, ALogP 4.72, HBA 4, HBD 1, PSA 36.47, QED 0.23
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(Cl)s1
InChIKey: AZLSXDRFOWQWMJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(c2cc(N)c([N+](=O)[O-])cc2F)CC1
InChIKey: ICDKGFUVZSYIMT-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 312.3, ALogP 1.59, HBA 6, HBD 1, PSA 101.94, QED 0.52
Compound (SMILES): Nc1c(C(=O)Nc2cccc(C(=O)O)c2)sc2nc3c(cc12)CCCC3
InChIKey: DUQSCZAXIRNPSJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 367.43, ALogP 3.71, HBA 5, HBD 3, PSA 105.31, QED 0.65
Compound (SMILES): Cc1cccc(-c2nc(CN3CCCC(C(=O)NC4CCCCC4)C3)c(C)o2)c1
InChIKey: PTHSETRJGDLJGD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.55, ALogP 4.62, HBA 4, HBD 1, PSA 58.37, QED 0.8
Compound (SMILES): CCc1c(O)cc(-c2cccnc2)n(-c2ccc(Cl)cc2)c1=O
InChIKey: UFMCIWKBHLCQME-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.78, ALogP 3.82, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCN(c2ccc(O)cc2)CC1
InChIKey: PGISJEBRDRNMQI-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 454.51, ALogP 3.43, HBA 7, HBD 2, PSA 116.02, QED 0.43
Compound (SMILES): CCCCN1C(=O)/C(=C2/C=CC=CN2C)SC1=S
InChIKey: OOMBSJIHVPLNSK-ZHACJKMWSA-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 280.42, ALogP 2.87, HBA 4, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): C=CCn1c(N)c(C(=O)NCCC2=CCCCC2)sc1=S
InChIKey: ITSPTGJFRDJYMD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.49, ALogP 3.67, HBA 5, HBD 2, PSA 60.05, QED 0.62
Compound (SMILES): Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1C1CCCC1
InChIKey: GULSBINLAPMQCW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 317.41, ALogP 2.13, HBA 4, HBD 2, PSA 63.13, QED 0.5
Compound (SMILES): O=C(CNc1ccc(Br)cc1)c1ccc(Br)s1
InChIKey: BZTSWLAROITJSP-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91139 nM (pChEMBL 4.039999961853027)
Descriptors: MW 375.09, ALogP 4.57, HBA 3, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C(CCSc1ccccc1)NC(=O)COC(=O)C1CCCCC1
InChIKey: HDAZIHGAEQMFLN-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 349.45, ALogP 2.94, HBA 5, HBD 1, PSA 72.47, QED 0.61
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)S(C)(=O)=O)cc1
InChIKey: VKPYWMXYHBZCAN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.6, ALogP 4.98, HBA 5, HBD 1, PSA 79.37, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccccn1)c1cc(Br)ccc1O
InChIKey: GXHGAHVWGLLXOX-FNORWQNLSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1012 nM (pChEMBL 6)
Descriptors: MW 304.14, ALogP 3.45, HBA 3, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): NC(=O)c1ccsc1NC(=O)COC(=O)Cc1cccc2ccccc12
InChIKey: QLTMZWGLVHFRFA-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 368.41, ALogP 2.72, HBA 5, HBD 2, PSA 98.49, QED 0.65
Compound (SMILES): Cc1ccc(OCc2nnc(S)n2Cc2ccccc2)cc1
InChIKey: HKRJRGCSTMBLTR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 311.41, ALogP 3.5, HBA 5, HBD 1, PSA 39.94, QED 0.73
Compound (SMILES): COc1ccc(CCNC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1OC
InChIKey: SSQYJMGGFSLAGR-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 400.86, ALogP 2.86, HBA 5, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): c1ccc(-c2ccc(SCc3cccnc3)nn2)nc1
InChIKey: JKAUTYUWUNAEBM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  5072 nM (pChEMBL 5.295000076293945)
Descriptors: MW 280.36, ALogP 3.23, HBA 5, HBD 0, PSA 51.56, QED 0.69
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: HJJSKOZCACIANW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.79, ALogP 3.71, HBA 5, HBD 1, PSA 71.26, QED 0.78
Compound (SMILES): CCN(CC)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1
InChIKey: ATQMXFKJPFDNGS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.48, ALogP 3.52, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CCOC(=O)C(CCOc1cccc(CC)c1)C(=O)OCC
InChIKey: QYQSGVKXTNXPCQ-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 308.37, ALogP 2.76, HBA 5, HBD 0, PSA 61.83, QED 0.52
Compound (SMILES): Cc1nn(Cc2ccccc2)c2sc(C(=O)NCc3cccnc3)cc12
InChIKey: XQOSXSVJAUOUNG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.46, ALogP 3.78, HBA 5, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CCN(CC)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccnc1
InChIKey: WDOIQXLSUHZAMD-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.4, ALogP 3.15, HBA 5, HBD 1, PSA 75.17, QED 0.94
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCC(C(N)=O)CC1
InChIKey: QZIOMZYHPRNXOS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.45, ALogP 1.49, HBA 6, HBD 3, PSA 126.75, QED 0.6
Compound (SMILES): COC(=O)C1=C(N)c2c(F)cccc2C1(C#N)c1ccccc1
InChIKey: UBPUFJUMTJUBND-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 308.31, ALogP 2.49, HBA 4, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1cccc([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIKey: SFFNSMJBHRXIRM-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 = 4739.9 nM (pChEMBL 5.320000171661377)
Descriptors: MW 353.34, ALogP 3.52, HBA 7, HBD 1, PSA 116.13, QED 0.54
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(C(=O)NCc3cccs3)c2C)cc1
InChIKey: VONITRSXXQNDMH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.49, ALogP 5.51, HBA 3, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2ccccc2Cl)c1SC
InChIKey: YDLIJKIHHLGPRO-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 345.9, ALogP 4.82, HBA 6, HBD 0, PSA 31.23, QED 0.45
Compound (SMILES): c1coc(-c2nnc(-c3ccco3)nn2)c1
InChIKey: WBVSZPHBBYURDY-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 7686 nM (pChEMBL 5.110000133514404)
Descriptors: MW 214.18, ALogP 1.79, HBA 6, HBD 0, PSA 77.84, QED 0.65
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: UHUUKYPTZNQXJH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.37, ALogP 3.15, HBA 3, HBD 1, PSA 62.82, QED 0.81
Compound (SMILES): C=CCn1c(SCC(=O)NC2CCCCC2)nnc1C1CCCCC1
InChIKey: BKBNDWGALWKJLG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.54, ALogP 4.05, HBA 5, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): CCCCOC(=O)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1
InChIKey: PWGCYZQOYHYJEN-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 388.45, ALogP 2.83, HBA 7, HBD 1, PSA 97.65, QED 0.57
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)NC(=O)NCc1ccco1
InChIKey: OHCDFZMCCJMYTE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.4, ALogP 1.13, HBA 6, HBD 3, PSA 98.05, QED 0.74
Compound (SMILES): CCn1c(SCC(=O)O)nnc1-c1cc2c(C)nn(-c3ccccc3)c2s1
InChIKey: LMIMOUBXTPTFFT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.5, ALogP 3.85, HBA 8, HBD 1, PSA 85.83, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc(-c3ccncc3)no2)c(C)c1
InChIKey: BSKXQPKENFCWCW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 251.29, ALogP 3.42, HBA 4, HBD 0, PSA 51.81, QED 0.7
Compound (SMILES): OC(Cn1c2ccccc2c2ccccc21)C[n+]1cccc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IWNXIDZANZPZMP-UHFFFAOYSA-M
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 353.45, ALogP 4.3, HBA 2, HBD 1, PSA 29.04, QED 0.48
Compound (SMILES): COc1cc(NC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc(OC)c1
InChIKey: XJQSWFMVPICVKH-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 385.38, ALogP 1.55, HBA 9, HBD 1, PSA 116.94, QED 0.64
Compound (SMILES): Cc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N(C)c4ccccc4)ccc3Cl)cc2s1
InChIKey: WCXHFSIMJBENOZ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 471.99, ALogP 5.34, HBA 5, HBD 1, PSA 79.37, QED 0.43
Compound (SMILES): COc1cccc(C(=O)C2CCCN(Cc3cccc(C)n3)C2)c1
InChIKey: HADIMDRPQFYOJG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.42, ALogP 3.49, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): Cc1cc(O)nc(S/C=C/c2ccccc2)n1
InChIKey: FDEIXCIVOCVFTJ-BQYQJAHWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 244.32, ALogP 3.25, HBA 4, HBD 1, PSA 46.01, QED 0.66
Compound (SMILES): CCC(c1nnnn1C(C)(C)CC)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2nc1O
InChIKey: KOQUJXWWSOTAJA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 481.65, ALogP 3.67, HBA 9, HBD 1, PSA 92.43, QED 0.47
Compound (SMILES): COc1ccc(C2=NN(CN3C(=O)C(=O)c4ccccc43)C(c3ccc(C)cc3)C2)cc1
InChIKey: SJOUHRXRKLGZGF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.49, ALogP 4.34, HBA 5, HBD 0, PSA 62.21, QED 0.57
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc23)CC1
InChIKey: JPLJKKWGDBCNDR-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 402.45, ALogP 1.97, HBA 7, HBD 0, PSA 87.07, QED 0.71
Compound (SMILES): O=C(NNC(S)=Nc1ccc(F)cc1F)c1ccco1
InChIKey: RUAWKLJBMPEFSF-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91216 nM (pChEMBL 4.039999961853027)
Descriptors: MW 297.29, ALogP 2.41, HBA 3, HBD 3, PSA 66.63, QED 0.35
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: SDQTZGAUBKXPKT-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 385.83, ALogP 4.17, HBA 4, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): O=C(COc1ccccc1)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: LYSBXNWHQJCFHP-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 371.4, ALogP 4.42, HBA 5, HBD 1, PSA 77.25, QED 0.54
Compound (SMILES): Oc1c(C(c2ccc(Cl)cc2)N2CCCC2)cc(Cl)c2cccnc12
InChIKey: IPBPIXNLSBVMCK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.28, ALogP 5.43, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): CCCCn1c(SCC(=O)c2ccc(O)c(O)c2)nc2ccsc2c1=O
InChIKey: VFOREMAZXBGDOF-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.49, ALogP 3.64, HBA 8, HBD 2, PSA 92.42, QED 0.28
Compound (SMILES): Cc1cc(OCC(=O)Nc2cc(C)nn2-c2ccccn2)c2c3c(c(=O)oc2c1)CCC3
InChIKey: YMNOHMBBHNEHPB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.46, ALogP 3.5, HBA 7, HBD 1, PSA 99.25, QED 0.49
Compound (SMILES): Cc1ccc(-n2c(S)nnc2[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: RQTJGNPZNZYINT-JKSUJKDBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.42, ALogP 4.14, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): O=C(NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: PQZUCIXTZWKEEW-UYRXBGFRSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
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 = 6339.1 nM (pChEMBL 5.199999809265137)
Descriptors: MW 554.02, ALogP 2.97, HBA 7, HBD 1, PSA 113.09, QED 0.52
Compound (SMILES): CC(C)Cn1c(SCC(=O)N2CCc3ccccc3C2)nc2cc(Cl)ccc2c1=O
InChIKey: SNIOYYCTFVOMTJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.98, ALogP 4.38, HBA 5, HBD 0, PSA 55.2, QED 0.44
Compound (SMILES): Cc1ccc(C)c(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c1
InChIKey: USDUNLLBXCHHRG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.31, ALogP 3.18, HBA 5, HBD 0, PSA 82.33, QED 0.48
Compound (SMILES): O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)c(F)c1
InChIKey: JKFWNNDJNDXZMX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.41, ALogP 3.76, HBA 3, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): COc1ccc(C2(O)CC3CCC(C2)N3c2nc(C)cc(C)c2C#N)cc1
InChIKey: OQMOWRZUGVMVPN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.46, ALogP 3.6, HBA 5, HBD 1, PSA 69.38, QED 0.9
Compound (SMILES): Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(C)(C)C
InChIKey: KPRKXGFJZDTVBK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.44, ALogP 3.55, HBA 4, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CCOC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: ZUBPUHSFDONZHL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 502.98, ALogP 3.18, HBA 7, HBD 1, PSA 109.85, QED 0.6
Compound (SMILES): COc1cc(-c2nnc(COC(=O)c3cc(C)nc4ccc(C)cc34)o2)cc(OC)c1OC
InChIKey: QIBQSEUNKPXDNJ-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 449.46, ALogP 4.28, HBA 9, HBD 0, PSA 105.8, QED 0.38
Compound (SMILES): Nc1cnn(Cc2ccccc2F)c1
InChIKey: MOBHPISBSWMGDW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 191.21, ALogP 1.65, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): CN1C=CC2=C(C#N)C(N)C(C#N)(C#N)[C@H](c3ccccc3)[C@H]2C1
InChIKey: PFPORCXOCGBIOO-MYFVLZFPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 2.04, HBA 5, HBD 1, PSA 100.63, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)n1
InChIKey: YCZQZANJWBPVQY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.41, ALogP 3.19, HBA 4, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): Nc1ccc2nc(N3CCOCC3)sc2c1
InChIKey: XNMBVXZHRNOPKG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 235.31, ALogP 1.72, HBA 5, HBD 1, PSA 51.38, QED 0.76
Compound (SMILES): Cc1cccc(NC(S)=NCC2CCCO2)c1
InChIKey: AJWMKLWNNYDADX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 250.37, ALogP 2.87, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCn3nc(C(F)(F)F)c(Br)c3C3CC3)C2SC1
InChIKey: NUOQPJBWTMYGPF-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  8149 nM (pChEMBL 5.089000225067139)
Descriptors: MW 581.37, ALogP 2.23, HBA 8, HBD 2, PSA 130.83, QED 0.35
Compound (SMILES): CC(=O)N1CC[n+]2c(-c3ccc(Cl)cc3Cl)csc21.[Br-]
InChIKey: WRXVVRZKCYEMAF-UHFFFAOYSA-M
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.22, ALogP 3.38, HBA 2, HBD 0, PSA 24.19, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)C(C)N2c3cccc4cccc(c34)S2(=O)=O)cc1OC
InChIKey: ONVUWYVNTHPDQB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.47, ALogP 3.39, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): Cc1cc2c(C)c(C)c(O)nc2cc1N
InChIKey: GSPDIHHLHQTKJB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 202.26, ALogP 2.45, HBA 3, HBD 2, PSA 59.14, QED 0.64
Compound (SMILES): COc1ccc(OC)c(-c2oc3ccccc3c(=O)c2O)c1
InChIKey: XKHRVIACZOQQNZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): OC(COc1cccc2ccccc12)CN1CCN(c2ccccc2Cl)CC1
InChIKey: DYMSKKWHGDKENB-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 3817.4 nM (pChEMBL 5.420000076293945)
Descriptors: MW 396.92, ALogP 4.06, HBA 4, HBD 1, PSA 35.94, QED 0.68
Compound (SMILES): COc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1OC
InChIKey: JQIMYISFGQJWOB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.43, ALogP 2.39, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): COc1cc(C(=O)NNC(=S)NC(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: NYZZWGYUTMQFAZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 433.44, ALogP 1.39, HBA 8, HBD 3, PSA 116.38, QED 0.48
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C/c2cc3c4c(c2)CCCN4CCC3)C1=O
InChIKey: UOMISYZJBCMESV-VBKFSLOCSA-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 351.41, ALogP 2.03, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): CCCCC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: PKDBJQVAKGZSDL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 397.43, ALogP 3.63, HBA 6, HBD 1, PSA 90.93, QED 0.54
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2cc3c(cc2nc1O)OCO3)N1CCN(C)CC1
InChIKey: BULXYUHFKKZFJT-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 439.52, ALogP 2.14, HBA 10, HBD 1, PSA 101.66, QED 0.64
Compound (SMILES): N#Cc1c2c(c(NCc3cccnc3)n3c1nc1ccccc13)CCC2
InChIKey: GYVDMWVPDNIPMH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 339.4, ALogP 3.85, HBA 5, HBD 1, PSA 66.01, QED 0.62