lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(SC)nc3sc4c(c23)CCC4)c1N
InChIKey: KJBYQUWXTYDNMT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.48, ALogP 2.85, HBA 9, HBD 1, PSA 95.92, QED 0.43
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(N)cc3)cc2N)cc1
InChIKey: MFTHPFSYPRDVIT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.33, ALogP 3.01, HBA 4, HBD 2, PSA 69.86, QED 0.7
Compound (SMILES): O=c1c2ccccc2nc2c3ccccc3c(NCCN3CCOCC3)nn12
InChIKey: YODBYNWPVLLQTK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.43, ALogP 2.14, HBA 7, HBD 1, PSA 71.76, QED 0.44
Compound (SMILES): CN(CCOC(=O)/C=C/c1ccco1)Cc1ccccc1
InChIKey: JUAZECOXJLFJHX-MDZDMXLPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.34, ALogP 2.97, HBA 4, HBD 0, PSA 42.68, QED 0.58
Compound (SMILES): CC(C)(C)C(=O)c1cnc(Nc2ccccc2Cl)s1
InChIKey: WSHGLWBVGCOIRE-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. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.81, ALogP 4.77, HBA 4, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)cc1
InChIKey: IMFHWPDDDBFPQP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.54, ALogP 3.06, HBA 5, HBD 2, PSA 95.58, QED 0.75
Compound (SMILES): COC(=O)Cc1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: VGPQELULDQJLRZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.16, ALogP 3.01, HBA 4, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): C=CCn1c(O)c(N=NC(=S)Nc2cccc(C)c2)c2ccccc21
InChIKey: AEOCCSKJQVZLNC-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 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 350.45, ALogP 5.32, HBA 4, HBD 2, PSA 61.91, QED 0.38
Compound (SMILES): Cc1c(O)c(CN2CCCC2)cc2c3c(c(=O)oc12)CCCC3
InChIKey: HHJYZGFVBHQGOK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.4, ALogP 3.28, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)nn1
InChIKey: HSBQWIHPFDSVIY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 522.41, ALogP 3.18, HBA 7, HBD 3, PSA 122.31, QED 0.42
Compound (SMILES): COc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1
InChIKey: MAOBJZNXSOHLFN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 503.42, ALogP 3.98, HBA 7, HBD 1, PSA 86.11, QED 0.35
Compound (SMILES): Cc1cccc(N2CCc3c2nc2ccc(Br)cc2c3N)c1.Cl
InChIKey: QGYPPBSDXNQJRE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.25, ALogP 4.58, HBA 3, HBD 1, PSA 42.15, QED 0.7
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)cc2)NC(Nc2nc3ccccc3o2)=N1
InChIKey: UANBWLBZOCDPAT-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.5, ALogP 5.16, HBA 6, HBD 3, PSA 91.55, QED 0.41
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccnc1
InChIKey: BEYPRDRIWNKJAW-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.33, ALogP 4.14, HBA 4, HBD 1, PSA 68.02, QED 0.62
Compound (SMILES): Cc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1
InChIKey: BSNVQIHCAHPFQX-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 397.48, ALogP 4, HBA 7, HBD 1, PSA 83.39, QED 0.67
Compound (SMILES): Brc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: MUBZZRZIBNKULO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 274.12, ALogP 3.16, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): CCCC(CCC)=NNc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1[N+](=O)[O-]
InChIKey: XKNKXDJRZRSUDI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.52, ALogP 4.77, HBA 7, HBD 2, PSA 122.93, QED 0.3
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1OC
InChIKey: SGVBDHYNRWMRHS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.84, ALogP 4.5, HBA 6, HBD 1, PSA 103.84, QED 0.42
Compound (SMILES): Clc1ccc(Cc2nc(-c3cccnc3)no2)cc1
InChIKey: HIJNISSINSWMST-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.71, ALogP 3.38, HBA 4, HBD 0, PSA 51.81, QED 0.73
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)c3ccccc3Br)cc2)cs1
InChIKey: YCCQZILXGTZVHF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 activators: cell-based high throughput assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 932, 1316, 1306 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 373.28, ALogP 5.13, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccc2c(c1)OCCO2
InChIKey: BCUSNMPAUSJINK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 403.85, ALogP 3.89, HBA 7, HBD 1, PSA 86.48, QED 0.65
Compound (SMILES): COc1ccc(C(CCNC(C)c2ccccc2)c2ccc(F)cc2)cc1
InChIKey: LTARLXNMDBFWOI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.48, ALogP 5.71, HBA 2, HBD 1, PSA 21.26, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)nc(OC)n2)cc1
InChIKey: SIYQHQJJYPAQMH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 289.29, ALogP 1.75, HBA 6, HBD 1, PSA 82.57, QED 0.9
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)cc1
InChIKey: NYQBHBXODXDEOK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.54, ALogP 3.74, HBA 7, HBD 1, PSA 114.63, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3nccnc3c2)cc1
InChIKey: SLIOWMRDMHQCRX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.31, ALogP 3.28, HBA 4, HBD 2, PSA 76.14, QED 0.78
Compound (SMILES): NC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1
InChIKey: UOIBKMXCQONFQI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.45, ALogP 2.89, HBA 6, HBD 2, PSA 100.15, QED 0.85
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1OC(F)F
InChIKey: LWEOONGDWNRHRN-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 351.31, ALogP 3.67, HBA 5, HBD 1, PSA 66.02, QED 0.86
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(Br)o2)S1
InChIKey: KVBCRNFQORADEB-HWKANZROSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 4625 nM (pChEMBL 5.329999923706055)
Descriptors: MW 274.1, ALogP 2.37, HBA 4, HBD 1, PSA 59.31, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1ccccc(=O)c1O
InChIKey: SQKUATVLPMTXAZ-MDZDMXLPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 286.71, ALogP 3.3, HBA 3, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): CC1(c2ccccn2)Nc2ccccc2-c2nc3ccccc3n21
InChIKey: SQBZVSZHPKOQSX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.38, ALogP 4.24, HBA 4, HBD 1, PSA 42.74, QED 0.57
Compound (SMILES): O=C(O)Cc1c[nH]c2cccc(O)c12
InChIKey: IGOSTOCJEXIQIA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 191.19, ALogP 1.5, HBA 2, HBD 3, PSA 73.32, QED 0.67
Compound (SMILES): O=c1c2ccccc2cnn1-c1ccc(Br)cc1
InChIKey: PSGHMUSVWHDVRN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.14, ALogP 3.15, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccccc1
InChIKey: KCBFBWRFVMJJLT-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.47, ALogP 3.96, HBA 5, HBD 1, PSA 73.99, QED 0.6
Compound (SMILES): Cc1cc(C)cc(NC(S)=NCc2cccn2C)c1
InChIKey: WMYISCNKNCTLGM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 273.4, ALogP 3.54, HBA 2, HBD 2, PSA 29.32, QED 0.5
Compound (SMILES): O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1cccc(Br)c1
InChIKey: ZUKAYXLBAACKNP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.26, ALogP 3.35, HBA 4, HBD 2, PSA 59.59, QED 0.77
Compound (SMILES): Cc1noc(N)c1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: HVLKFLDXBOLEBS-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 273.34, ALogP 3.12, HBA 4, HBD 2, PSA 81.15, QED 0.88
Compound (SMILES): CC(=O)Oc1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1
InChIKey: BTPRCGPGOMONJP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.33, ALogP 3.27, HBA 6, HBD 0, PSA 74.33, QED 0.32
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(C)cc1
InChIKey: KOBCAIVFDHVLSD-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 328.39, ALogP 2.91, HBA 4, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)c1ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c1)C2=O
InChIKey: KMCZLIYQWQGVKP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.93, ALogP 2.92, HBA 6, HBD 1, PSA 117.85, QED 0.55
Compound (SMILES): Cc1ccc(-c2nnc(CSc3nnc(COc4ccccc4)n3-c3ccccc3)o2)cc1
InChIKey: VDOZPBVUHJBTDL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.54, ALogP 5.5, HBA 8, HBD 0, PSA 78.86, QED 0.29
Compound (SMILES): CC1CCCC(C)N1C(=O)CSc1nc2ccccc2s1
InChIKey: QHGRAOZSRLWGFT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.48, ALogP 4.18, HBA 4, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4c(F)c(F)c(F)c(F)c4F)c3C)o2)c([N+](=O)[O-])c1
InChIKey: ZPBCHNWAYMMBCN-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 550.44, ALogP 5.88, HBA 7, HBD 1, PSA 112.43, QED 0.1
Compound (SMILES): CCNC(=O)CCc1nc(-c2ccc(C(C)(C)C)cc2)no1
InChIKey: GIJYGRLHNVZBPZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 301.39, ALogP 3.1, HBA 4, HBD 1, PSA 68.02, QED 0.92
Compound (SMILES): COc1ccc(C(=NNc2ccccc2C(=O)O)c2ccc(OC)cc2)cc1
InChIKey: UCMMLUOVWVNVDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.41, ALogP 4.27, HBA 5, HBD 2, PSA 80.15, QED 0.48
Compound (SMILES): CCOc1cccc(-c2nnc3sc(C4CCCCC4)nn23)c1
InChIKey: ROXBYHDCTKAQQG-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 328.44, ALogP 4.3, HBA 6, HBD 0, PSA 52.31, QED 0.72
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(N3CCOCC3)n2)c1
InChIKey: YEQOIPOXVQAWPR-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.32, ALogP 3.01, HBA 5, HBD 0, PSA 47.48, QED 0.86
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)c1
InChIKey: TULPBVMSRSYALH-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 404.42, ALogP 4.12, HBA 6, HBD 1, PSA 82.7, QED 0.47
Compound (SMILES): COc1ccc(C(CCNCc2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIKey: WSPPSTYUUVYFNI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.44, ALogP 5.29, HBA 2, HBD 1, PSA 21.26, QED 0.55
Compound (SMILES): Cc1cc(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c(C)n1CC1CCCO1
InChIKey: AWIYYACPXIYKNL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.88, ALogP 3.47, HBA 7, HBD 0, PSA 74.83, QED 0.59
Compound (SMILES): COc1ccc(-c2c(Cl)nc(N[C@@H](C)c3ccccc3)c(=O)n2-c2ccccc2)cc1OC
InChIKey: KITVBOGYKQGLIN-KRWDZBQOSA-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 461.95, ALogP 5.74, HBA 6, HBD 1, PSA 65.38, QED 0.38
Compound (SMILES): O=C(c1ccc(Nc2cccc(C(F)(F)F)c2)nc1)N1CCCC1
InChIKey: XBNBJBQXIVXSFJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.33, ALogP 4.08, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): COc1ccc(-c2ccc(C#N)c(SCC(=O)OCc3ccccc3)n2)cc1OC
InChIKey: IYEZJHQTFGTLCI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.49, ALogP 4.47, HBA 7, HBD 0, PSA 81.44, QED 0.39
Compound (SMILES): CCOc1cc(/C=C(/C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc(Cl)c1OC
InChIKey: ZXLQIKBYLSJLEQ-FOWTUZBSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.92, ALogP 4.02, HBA 5, HBD 1, PSA 76.68, QED 0.58
Compound (SMILES): O=C(/C=C/Nc1ccc(F)c(F)c1)c1cccs1
InChIKey: CQVDARQMSAKDPE-AATRIKPKSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 265.28, ALogP 3.83, HBA 3, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=C(CSc1cccc[n+]1[O-])CSc1cccc[n+]1[O-]
InChIKey: ULPYMVNCCBYWMX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.38, ALogP 1.41, HBA 5, HBD 0, PSA 70.95, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1cccc(C(=O)O)c1
InChIKey: YQCRZRMKISVFAZ-VOTSOKGWSA-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 316.34, ALogP 2.5, HBA 4, HBD 3, PSA 91.57, QED 0.59
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)cc1
InChIKey: XLTHEKBLNNWAGE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the Lymphoid Phosphatase (PTPN22) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50  11358 nM (pChEMBL 4.945000171661377)
Descriptors: MW 343.37, ALogP 1.67, HBA 7, HBD 1, PSA 106.84, QED 0.71
Compound (SMILES): CCC(=O)Nc1cccc(-c2nnc(SCC(=O)NCc3ccco3)n2C)c1
InChIKey: ZWSLSXRKAVJXGJ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 399.48, ALogP 2.83, HBA 7, HBD 2, PSA 102.05, QED 0.56
Compound (SMILES): CCN(CC)CCNc1cc(C)nc2c1C(=O)C(=O)C=C2N1CCCCC1
InChIKey: DHOKHBXNKDRFNT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.5, ALogP 2.74, HBA 6, HBD 1, PSA 65.54, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)cc3)on2)CC1
InChIKey: KNNYXMWJUQXPFM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.44, ALogP 3.62, HBA 5, HBD 0, PSA 58.81, QED 0.7
Compound (SMILES): Cc1cc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)ccc1Cl
InChIKey: XFBDVLQVJYXQLG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.97, ALogP 4.93, HBA 3, HBD 1, PSA 31.65, QED 0.71
Compound (SMILES): Cc1nn(CCc2nn[nH]n2)c2nc(-c3ccc(C4CCCCC4)cc3)cc(C(F)(F)F)c12
InChIKey: WBBFHCPJBLVPHP-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3834 nM (pChEMBL 5.420000076293945)
Descriptors: MW 455.49, ALogP 5.23, HBA 6, HBD 1, PSA 85.17, QED 0.45
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc4c(c3)Cc3ccccc3-4)C2=O)cc1
InChIKey: KSHSOTIGNQVPKN-XKZIYDEJSA-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 410.43, ALogP 3.93, HBA 4, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): Cc1nc(Nc2ccccc2)sc1-c1ccccc1
InChIKey: UIMNDLRADBDQMF-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 266.37, ALogP 4.86, HBA 3, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CCOc1ccc2nc(NC(=O)Cc3cccs3)sc2c1
InChIKey: PGEVKJAAEXCDOF-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 318.42, ALogP 3.94, HBA 5, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)c4cc(F)c(F)cc4Cl)C3SC2)s1
InChIKey: UAHYTULENJCXQX-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 518.98, ALogP 2.92, HBA 8, HBD 2, PSA 112.49, QED 0.34
Compound (SMILES): CN(Cc1ccccc1)C(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIKey: NRBZLALAYHAMII-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 450.95, ALogP 5.43, HBA 5, HBD 0, PSA 59.5, QED 0.37
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)ccc1F
InChIKey: VIOBTVPHIMFHDZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.47, ALogP 3.26, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)cc2sccc21
InChIKey: KIGYBJCTGONVIE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.33, ALogP 3.49, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: NGNZFFLJJPMBCG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 366.44, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: HRARYFALNCQJJX-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 15870 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.71, ALogP 3.59, HBA 3, HBD 0, PSA 47.03, QED 0.85
Compound (SMILES): Cc1cccc(-n2ncc3c(N)ncnc32)c1
InChIKey: WHRHRJFHSTUJDX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 225.25, ALogP 1.71, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): COc1cccc(OC)c1-c1nn2c(-c3cc(-c4ccccc4)[nH]n3)nnc2s1
InChIKey: FADKMVWORSHBKJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 404.46, ALogP 3.93, HBA 8, HBD 1, PSA 90.22, QED 0.48
Compound (SMILES): CCOc1ccc2[nH]c3c(N4CCN(C(=O)c5ccco5)CC4)ncnc3c2c1
InChIKey: QXPCQTUJUSEBFP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.43, ALogP 3.07, HBA 6, HBD 1, PSA 87.49, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: HORUJIZDKKBDDG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 477.54, ALogP 4.08, HBA 6, HBD 1, PSA 101.74, QED 0.46
Compound (SMILES): CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccccc4)cc3N)cc2c1C
InChIKey: AQCBYRHJQXOPST-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 425.47, ALogP 3.6, HBA 8, HBD 1, PSA 117.42, QED 0.49
Compound (SMILES): COc1ccc(CCNC(=O)CN2CCCc3ccccc32)cc1OC
InChIKey: NSIWEVDKSLKJPI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.45, ALogP 2.82, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): Cc1ccc(C)c(N=Nc2nc3ccccc3n2C)c1
InChIKey: PNCNXYYPUMUHLM-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  14255 nM (pChEMBL 4.8460001945495605)
Descriptors: MW 264.33, ALogP 4.61, HBA 4, HBD 0, PSA 42.54, QED 0.62
Compound (SMILES): CC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1C(C)(C)C
InChIKey: BWSNUGJAMYMWKH-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.44, ALogP 3.01, HBA 6, HBD 0, PSA 78.26, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)NC(=O)C(CSCc2ccccc2C)N3)CC1
InChIKey: UPCUFXXVXPRLTI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 516.67, ALogP 4.63, HBA 6, HBD 2, PSA 73.91, QED 0.48
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NS(=O)(=O)c1ccc(OC)cc1OC
InChIKey: MKUNXCHIPIGTLQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 434.47, ALogP 3.17, HBA 7, HBD 2, PSA 115.95, QED 0.52
Compound (SMILES): O=C1c2ccccc2C(=O)c2[nH]c(O)nc21
InChIKey: NVAHNAFJSDAVNN-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  4743 nM (pChEMBL 5.323999881744385)
Descriptors: MW 214.18, ALogP 0.89, HBA 4, HBD 2, PSA 83.05, QED 0.58
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2ccc3c(c2)OCO3)n1
InChIKey: CMJICGQXLGIZRH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.37, ALogP 3.59, HBA 5, HBD 0, PSA 55.14, QED 0.81
Compound (SMILES): CC(C)c1ccc(N2C(=O)CC(Sc3nc[nH]n3)C2=O)cc1
InChIKey: CGHBASCAOXAUII-UHFFFAOYSA-N
Target: Glutathione-independent formaldehyde dehydrogenase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P46154
Assay: PUBCHEM_BIOASSAY: Counterscreen for JMJD2E Inhibitors: qHTS Assay for Inhibitors of Formaldehyde Dehydrogenase (FDH). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 316.39, ALogP 2.35, HBA 5, HBD 1, PSA 78.95, QED 0.88
Compound (SMILES): Fc1ccccc1CNc1cc(Cl)cc(Cl)c1
InChIKey: HCYZIXNJVDKZFQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 270.13, ALogP 4.74, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): O=C(N=NC1=C(O)c2cccc3cccc1c23)c1cccc(O)c1
InChIKey: PVGVBMADBWZECV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.32, ALogP 4.54, HBA 4, HBD 2, PSA 82.25, QED 0.68
Compound (SMILES): O=C(NC(NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl)c1ccco1
InChIKey: WRKAGSWUZKEQOZ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 461.59, ALogP 5, HBA 3, HBD 3, PSA 66.3, QED 0.34
Compound (SMILES): CCOC(=O)COc1ccc(Br)cc1/C=C\c1nc(O)nc(O)c1[N+](=O)[O-]
InChIKey: GKTPRSDDXINVGQ-HYXAFXHYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.21, ALogP 2.67, HBA 9, HBD 2, PSA 144.91, QED 0.38