lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: AZLKURCSLNUGQN-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 361.79, ALogP 4.1, HBA 4, HBD 2, PSA 101.34, QED 0.62
Compound (SMILES): CCCc1cc(C(=O)Nc2cc(Br)ccc2O)no1
InChIKey: GCFSBSTUVNHVDX-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 325.16, ALogP 3.35, HBA 4, HBD 2, PSA 75.36, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1
InChIKey: PAGGRPUQDKROCL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.53, ALogP 2.68, HBA 4, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)NNC(=O)COc2ccccc2)cc1
InChIKey: NNARABJYXPIUME-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 385.49, ALogP 2.7, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): CCCN(CC(=O)Nc1cc(Cl)cc(Cl)c1)CC(=O)Nc1ccc(F)c(F)c1F
InChIKey: TYDPCFOMBQFAFW-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 448.27, ALogP 4.7, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)c(CN3CCOCC3)c2)cc1
InChIKey: IITWCJAPPMRXEM-YCRREMRBSA-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 367.45, ALogP 3.43, HBA 5, HBD 0, PSA 48, QED 0.55
Compound (SMILES): Brc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1
InChIKey: ATNUGTMXDKSBKI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.19, ALogP 3.12, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1
InChIKey: PMUHIQDTLDOSII-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.46, ALogP 3.95, HBA 6, HBD 0, PSA 65.6, QED 0.46
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SCn1nnc2ccccc2c1=O
InChIKey: HLDJHWGOBLAADY-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 381.42, ALogP 1.83, HBA 10, HBD 0, PSA 100.61, QED 0.48
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(-c2ccc(F)cc2)o1
InChIKey: CSGYNROSKNDKIS-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 297.29, ALogP 3.44, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2[nH]1)c1ccc2c(c1)OCO2
InChIKey: SENWOYJWIYIWFU-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 346.8, ALogP 3.92, HBA 5, HBD 1, PSA 64.21, QED 0.57
Compound (SMILES): OCCN(CCO)Cc1nc(O)c2c(n1)-c1ccccc1CC21CCCCC1
InChIKey: VVYUSOLACKPWOJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 383.49, ALogP 2.39, HBA 6, HBD 3, PSA 89.71, QED 0.71
Compound (SMILES): Cc1ccc2nsnc2c1NS(=O)(=O)c1c(C)ccc2nsnc12
InChIKey: RSXNXNSKUVXQJB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.48, ALogP 3.11, HBA 8, HBD 1, PSA 97.73, QED 0.59
Compound (SMILES): CN1CCN(C2=CC3=CC(=C(C#N)C#N)CCC3CC2)CC1
InChIKey: MHCVZRUTNUXSRL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 294.4, ALogP 2.59, HBA 4, HBD 0, PSA 54.06, QED 0.7
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2cccs2)N3)C1
InChIKey: GIWGUGKYSSLEOP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.43, ALogP 2.65, HBA 5, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCCO4)C2
InChIKey: NVDWWSHDXUMSNQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 324.41, ALogP 3.63, HBA 5, HBD 0, PSA 34.59, QED 0.68
Compound (SMILES): Cc1ccc(CSc2nc3c(c(SCC(=O)O)n2)CCCC3)cc1
InChIKey: RHUICIKUFJGMKU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 360.5, ALogP 4.13, HBA 5, HBD 1, PSA 63.08, QED 0.47
Compound (SMILES): Cn1nnnc1SCc1ccc(C(=O)Nc2ccc(Br)cc2)cc1
InChIKey: SENUAKQSNZVLEG-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.29, ALogP 3.52, HBA 6, HBD 1, PSA 72.7, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3C)[nH]n2)c(O)c1
InChIKey: PMDHWVIOORBBDI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 264.33, ALogP 4.07, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CCOc1ccc(C2CC(c3ccc(CC)cc3)n3nc(N)nc3N2)cc1
InChIKey: BJOJJEYPIIEYSO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.47, ALogP 3.97, HBA 6, HBD 2, PSA 77.99, QED 0.72
Compound (SMILES): CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21
InChIKey: UAQNRDOGNLUULA-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 406.44, ALogP 4.41, HBA 7, HBD 1, PSA 99.25, QED 0.46
Compound (SMILES): COc1ccc(Nc2nc(NC(C)(C)C)nc(N3CCCC3)n2)c(OC)c1
InChIKey: JUASSRBRIRLQLJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.47, ALogP 3.44, HBA 8, HBD 2, PSA 84.43, QED 0.8
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)c1C
InChIKey: QVHBEADFXGHPAA-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 359.4, ALogP 2.84, HBA 5, HBD 0, PSA 80.75, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1
InChIKey: CLTZWALLCDJYRP-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.36, ALogP 3.32, HBA 3, HBD 4, PSA 90.46, QED 0.54
Compound (SMILES): COc1ccccc1NC(CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(C)cc1
InChIKey: LBUMGRBKUJYGCG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 431.49, ALogP 4.48, HBA 6, HBD 1, PSA 81.7, QED 0.38
Compound (SMILES): CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccccc1
InChIKey: GCKOBORPWDKQFQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  28600 nM (pChEMBL 4.544000148773193)
Descriptors: MW 381.48, ALogP 3.52, HBA 4, HBD 0, PSA 35.91, QED 0.75
Compound (SMILES): c1ccc(-n2ncc3c2ncn2nc(-c4ccco4)nc32)cc1
InChIKey: LOZLCYKNQREUGG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 302.3, ALogP 2.72, HBA 7, HBD 0, PSA 74.04, QED 0.5
Compound (SMILES): Cc1occc1C(=O)NCc1ccccc1F
InChIKey: LEXSMDWCVADUNA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 233.24, ALogP 2.66, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): O=c1oc2ccccc2cc1-c1csc(NN=C2CCCC2)n1
InChIKey: SXHHQYKEDCRGGT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.39, ALogP 4.26, HBA 6, HBD 1, PSA 67.49, QED 0.58
Compound (SMILES): O=c1cc(CN2CCN(c3ccccc3O)CC2)nc2sccn12
InChIKey: OVPROCQEQSMKSD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 342.42, ALogP 1.78, HBA 7, HBD 1, PSA 61.08, QED 0.79
Compound (SMILES): O=S(=O)(CCSc1nc2ccccc2s1)c1nc2ccccc2s1
InChIKey: ZSZDJBRRIXFOTD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.55, ALogP 4.47, HBA 7, HBD 0, PSA 59.92, QED 0.47
Compound (SMILES): CCOC(=O)c1sc(S(C)(=O)=O)c2c1CCc1conc1-2
InChIKey: BDISYKSEEKYMGT-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 327.38, ALogP 2.08, HBA 7, HBD 0, PSA 86.47, QED 0.8
Compound (SMILES): CC1Oc2ccccc2N(CC(=O)N(Cc2ccccc2)Cc2ccccn2)C1=O
InChIKey: HKCIEYIYZFKDLL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  1003.65 nM (pChEMBL 5.998000144958496)
Descriptors: MW 401.47, ALogP 3.42, HBA 4, HBD 0, PSA 62.74, QED 0.63
Compound (SMILES): N#Cc1nc(Cc2ccccc2)oc1N1CCC(Cc2ccccc2)CC1
InChIKey: LXEMPRNXHOVTQT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.46, ALogP 4.6, HBA 4, HBD 0, PSA 53.06, QED 0.67
Compound (SMILES): CCCCNc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1
InChIKey: SUQSWRZRPHLQST-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 362.48, ALogP 4.45, HBA 6, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): Cc1ccc(-c2nc3cc(C(=O)NCCCn4ccnc4)ccc3c(O)c2O)cc1
InChIKey: DEVZAGUTUJWMCD-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 402.45, ALogP 3.64, HBA 6, HBD 3, PSA 100.27, QED 0.43
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)N2C(=O)c3cccc(N)c3C2=O)c1
InChIKey: GUGKKMOSTQLXQV-RMKNXTFCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.35, ALogP 2.12, HBA 6, HBD 1, PSA 98.93, QED 0.51
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2s1)c1ccc(Br)s1
InChIKey: UXUQIIMVLPUEBU-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1726 nM (pChEMBL 5.760000228881836)
Descriptors: MW 375.29, ALogP 3.92, HBA 5, HBD 1, PSA 59.06, QED 0.75
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)C1
InChIKey: HMAGRFYYXYDZQF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.53, ALogP 3.51, HBA 5, HBD 2, PSA 68.16, QED 0.79
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(C)o3)nc3ncccn23)cc1
InChIKey: WEMWYLLBKIEARW-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 304.35, ALogP 4.35, HBA 5, HBD 1, PSA 55.36, QED 0.61
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: QEJHLSBDMXBLQO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.59, ALogP 4.52, HBA 4, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)o1
InChIKey: URBAPBDGZNYFGE-ZROIWOOFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.42, ALogP 3.99, HBA 4, HBD 0, PSA 33.45, QED 0.63
Compound (SMILES): O=C(NNC(=O)c1cc2cc3ccccc3nc2s1)c1cccc(C(F)(F)F)c1
InChIKey: LLDNFTYJRZFDII-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 415.4, ALogP 4.54, HBA 4, HBD 2, PSA 71.09, QED 0.47
Compound (SMILES): O=C1c2ccccc2NC(c2c(Cl)cccc2Cl)N1Cc1ccccc1
InChIKey: VQNYYUJKRUVUGH-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 383.28, ALogP 5.76, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CC(C)(C)C1CCC(=NN=C(S)NCc2ccccc2)CC1
InChIKey: SUYKQZAGOGJVHP-SILNSSARSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 317.5, ALogP 4.65, HBA 2, HBD 2, PSA 36.75, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)cc3c2C)cc1
InChIKey: ZKQKPWNROJEWKO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.55, ALogP 3.53, HBA 7, HBD 1, PSA 107.31, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)C(S)=NC2CCCCC2)c1
InChIKey: CDNPZGHQQDRBNX-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 292.4, ALogP 3.29, HBA 3, HBD 2, PSA 50.69, QED 0.51
Compound (SMILES): Nc1ccc2c(c1)sc1ccccc12
InChIKey: HSIYJKUTMUOWPE-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 199.28, ALogP 3.64, HBA 2, HBD 1, PSA 26.02, QED 0.55
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: BZAWUDRIEMKRLJ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  11200 nM (pChEMBL 4.951000213623047)
Descriptors: MW 486.36, ALogP 4.87, HBA 4, HBD 3, PSA 96.53, QED 0.31
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cn(-c3ccc(F)cc3)nc2-c2cccc(OC)c2)cc1
InChIKey: YORRTVYDYBMZFM-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 14575 nM (pChEMBL 4.840000152587891)
Descriptors: MW 529.62, ALogP 5.01, HBA 6, HBD 2, PSA 88.49, QED 0.29
Compound (SMILES): Br.Oc1ccc(-c2cn3ccccc3n2)cc1
InChIKey: YOXYKHDUBCDAEI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 210.24, ALogP 2.71, HBA 3, HBD 1, PSA 37.53, QED 0.67
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)n1
InChIKey: UFJKFDNVGGFWJO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 2181 nM (pChEMBL 5.659999847412109)
Descriptors: MW 487, ALogP 2.6, HBA 7, HBD 1, PSA 126.4, QED 0.62
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cc2ccccc2nc1N1CCCCC1
InChIKey: HAFDMQYCXZVSSA-GHRIWEEISA-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 335.41, ALogP 3.7, HBA 5, HBD 0, PSA 66.22, QED 0.48
Compound (SMILES): CCOC(=O)c1[nH]c(COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c(C(=O)OCC)c1C
InChIKey: HKMRCMJMNAXBRM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.5, ALogP 2.77, HBA 7, HBD 1, PSA 115, QED 0.46
Compound (SMILES): N#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2ccc3c(c2)OCCO3)n1
InChIKey: PHTRQMFWMDKGOF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.4, ALogP 3.4, HBA 8, HBD 1, PSA 132.31, QED 0.48
Compound (SMILES): COCCn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIKey: NPLMDAHZTABXQO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.47, ALogP 2.71, HBA 8, HBD 1, PSA 100.1, QED 0.56
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)ccc1OC(=O)c1ccco1
InChIKey: CAJBQDNAZSTUCQ-WJDWOHSUSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.82, ALogP 3.62, HBA 6, HBD 1, PSA 98.08, QED 0.28
Compound (SMILES): COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(Cl)cc1
InChIKey: AVBLELOPJSTZPY-BOPFTXTBSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.82, ALogP 3.7, HBA 5, HBD 0, PSA 68.2, QED 0.58
Compound (SMILES): COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)/C=C/C(=O)O
InChIKey: BRPXCJFJZAPABY-MDZDMXLPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.46, ALogP 4.08, HBA 5, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(Cc1cccnc1)Cc1nnnn1Cc1ccco1)OCCO3
InChIKey: UYQNUMNUSMQHHO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 485.5, ALogP 2.94, HBA 11, HBD 1, PSA 124.45, QED 0.35
Compound (SMILES): O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1cccc(Cl)c1
InChIKey: LNYIHZUWGGYYAE-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 464.91, ALogP 3.78, HBA 6, HBD 0, PSA 76.15, QED 0.42
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(F)cc4s3)cc2)CC1
InChIKey: LNKQRYLHRMBQSW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.55, ALogP 3.15, HBA 7, HBD 1, PSA 108.91, QED 0.59
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)NC1(C(F)(F)F)Oc2ccccc2O1
InChIKey: MHEDUFKBXZTLKD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.27, ALogP 3.22, HBA 5, HBD 2, PSA 78.05, QED 0.85
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)c1
InChIKey: WLSYYIPWQUTBMD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.43, ALogP 2.14, HBA 10, HBD 1, PSA 109.62, QED 0.58
Compound (SMILES): COc1c(F)c(F)c(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c(F)c1F
InChIKey: CAAYKWSQNAIJKW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.32, ALogP 4.71, HBA 5, HBD 1, PSA 77.25, QED 0.38
Compound (SMILES): O=CN1CCc2scc[n+]2-c2ccccc21.[Br-]
InChIKey: SNHPQTFDAXYUAL-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.3, ALogP 1.54, HBA 2, HBD 0, PSA 24.19, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)NC(=O)c2ccc(F)cc2F)[nH]n1
InChIKey: LTGSQWQGPXSEAT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.23, ALogP 1.96, HBA 3, HBD 3, PSA 86.88, QED 0.79
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c2nc(-c3ccco3)cc(C(=O)O)c12
InChIKey: YABKWSWWULJVQN-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.77, ALogP 4.34, HBA 5, HBD 1, PSA 81.15, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C\c3cc(Br)cc(Br)c3O)S2)cc1
InChIKey: DUVPNBAJEJNPQJ-VGOFMYFVSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  10590.7 nM (pChEMBL 4.974999904632568)
Descriptors: MW 532.24, ALogP 4.17, HBA 5, HBD 2, PSA 95.83, QED 0.58
Compound (SMILES): COC(=O)c1ccc(Cn2cnc3c(cnn3-c3ccc(C)c(C)c3)c2=O)o1
InChIKey: ISIRWFPFTBARTP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 2.63, HBA 8, HBD 0, PSA 92.15, QED 0.51
Compound (SMILES): COc1ccc2occ(C(=O)c3coc4ccc(O)c(CN(C)C)c34)c2c1.Cl
InChIKey: MPQRWCHTQKSNRK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.39, ALogP 4.19, HBA 6, HBD 1, PSA 76.05, QED 0.53
Compound (SMILES): O=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1cccc(Br)c1
InChIKey: WGNDXCNMEZTRAZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.22, ALogP 2.6, HBA 6, HBD 0, PSA 72.91, QED 0.43
Compound (SMILES): CCOc1ccc2[nH]c3c(N4CCN(c5ccccn5)CC4)ncnc3c2c1
InChIKey: UHDMXBGJUJZCQP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.45, ALogP 3.23, HBA 6, HBD 1, PSA 70.17, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)n(O)c2ccc(Cl)cc2c1=O
InChIKey: FGPVXHKSSIFFCD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.7, ALogP 2.38, HBA 5, HBD 1, PSA 68.53, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCSC2)cc1
InChIKey: XOJBAQLBKXHBEW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 323.42, ALogP 3.84, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1cccc(Nc2nc(N)nc(-c3oc4ccccc4c3C)n2)c1
InChIKey: HFRAQUQLSKDGPJ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.38, ALogP 4.23, HBA 6, HBD 2, PSA 89.86, QED 0.58
Compound (SMILES): Cc1cccc(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1
InChIKey: NWJLMOUTCMEVGX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.36, ALogP 3.53, HBA 6, HBD 1, PSA 94.36, QED 0.56
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nc2c(s1)CCCC2
InChIKey: GBZOFKXYVKCCTI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.86, ALogP 5.03, HBA 5, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)Nc3cccc(F)c3)o2)c2ccccc12
InChIKey: FYHQPNZZVXKHJM-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 345.37, ALogP 5.8, HBA 2, HBD 1, PSA 42.24, QED 0.51
Compound (SMILES): COc1cccc(Cn2c(-c3nonc3N)nc3ccccc32)c1
InChIKey: ZTQIQQGRCNJUPF-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 321.34, ALogP 2.73, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): N#Cc1c(N2CCCC(O)C2)nc(N)c2c(N)nc3c(c12)CC(=O)N3C12CC3CC(CC(C3)C1)C2
InChIKey: KZXIXPOPZHAIFY-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 = 1990.5 nM (pChEMBL 5.699999809265137)
Descriptors: MW 473.58, ALogP 2.48, HBA 8, HBD 3, PSA 145.39, QED 0.6
Compound (SMILES): Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O
InChIKey: RHPXYZMDLOJTFF-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 234.19, ALogP 0.13, HBA 6, HBD 3, PSA 143.76, QED 0.22
Compound (SMILES): Cc1cccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)c1
InChIKey: RYHWSKDNIQVBKD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 444.41, ALogP 4.83, HBA 6, HBD 2, PSA 77.41, QED 0.61
Compound (SMILES): CCOc1ccc(-c2[nH]ncc2-c2ccc(OC)c(OC)c2)c(O)c1
InChIKey: OTFKDWIYZMRZMS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.38, ALogP 3.87, HBA 5, HBD 2, PSA 76.6, QED 0.71
Compound (SMILES): O=C1CN(c2ccc(Br)cc2)C(=O)N1CC(=O)N1CCCc2ccccc21
InChIKey: GWERRMPVBJOLKR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 428.29, ALogP 3.2, HBA 3, HBD 0, PSA 60.93, QED 0.71
Compound (SMILES): COC(=O)c1c(O)[n+]([O-])c2ccc(OC)cc2[n+]1[O-]
InChIKey: UGZFOKSLZMJIIW-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.21, ALogP -0.39, HBA 6, HBD 1, PSA 109.64, QED 0.45
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1NCc1ccco1
InChIKey: XOFNCPWBUITSOU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.23, ALogP 3.01, HBA 6, HBD 1, PSA 88.13, QED 0.77
Compound (SMILES): N=c1oc2cc(O)ccc2cc1C(=O)Nc1ccc(F)cc1
InChIKey: YKZFLOSHBXMUDM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 25902.4 nM (pChEMBL 4.590000152587891)
Descriptors: MW 298.27, ALogP 3.01, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): CCCOc1ccc(NC(=O)CC2C(=O)N(CC)C(=S)N2Cc2cccs2)cc1
InChIKey: LRGVFCRZKXPVPQ-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 431.58, ALogP 3.88, HBA 5, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): O=C(CSc1ncn(-c2ccccc2)n1)c1cccs1
InChIKey: UMNFXMBKXPZOQX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 301.4, ALogP 3.3, HBA 6, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): CCCOc1ccc(OC(=O)c2ccc(Br)o2)cc1
InChIKey: FMVFYKWYJMHNMM-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.16, ALogP 4.05, HBA 4, HBD 0, PSA 48.67, QED 0.61
Compound (SMILES): COc1ccc(Cn2c(SCc3cc(C)ccc3C)nc3cc(OC)c(OC)cc3c2=N)cc1
InChIKey: MJUUNVIXFDMFRG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 475.61, ALogP 5.5, HBA 7, HBD 1, PSA 69.36, QED 0.27