lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(S)=NCCCc2ccccc2)cc1
InChIKey: XMZWWHFSZISQEY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.43, ALogP 4.03, HBA 2, HBD 2, PSA 33.62, QED 0.37
Compound (SMILES): Cn1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc2c(=O)n3ccccc3nc21
InChIKey: OPHQTJVEIIRCRW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.41, ALogP 1.38, HBA 7, HBD 0, PSA 93.06, QED 0.5
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2C1c1ccco1
InChIKey: QWWLKDHKBJHNSI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.34, ALogP 2.95, HBA 6, HBD 2, PSA 100.86, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)c2sccc2C)n(-c2nc3ccccc3[nH]2)n1
InChIKey: NQBSROWIFNQTPN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.41, ALogP 3.68, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): NNC(=O)c1cccc(COc2ccccc2Br)c1
InChIKey: JSXKLQRJLWUDJY-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 321.17, ALogP 2.63, HBA 3, HBD 2, PSA 64.35, QED 0.52
Compound (SMILES): O=C(/C=C\c1ccc(-c2ccccc2)o1)c1ccccc1
InChIKey: ATYVZTGIQBANCN-QBFSEMIESA-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 274.32, ALogP 4.84, HBA 2, HBD 0, PSA 30.21, QED 0.5
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCCCCC3)c3cccc1c23
InChIKey: YNKSOXHOZIFYAN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.41, ALogP 2.97, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): NC(=O)c1nsc(C(=O)N(c2ccc(Cl)cc2)C(C(=O)NCC2CCCO2)c2cccs2)c1N
InChIKey: WYRCROUQTLNMEU-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 520.04, ALogP 3.22, HBA 8, HBD 3, PSA 140.64, QED 0.42
Compound (SMILES): Cn1cnnc1Sc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1[N+](=O)[O-]
InChIKey: PVHHKNYFQPGGSN-KRXBUXKQSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 382.4, ALogP 3.48, HBA 8, HBD 1, PSA 111.15, QED 0.3
Compound (SMILES): CCCCN1CCc2nc(S)nc(O)c2C1
InChIKey: PFVFVDWQRIMZSF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.34, ALogP 1.63, HBA 5, HBD 2, PSA 49.25, QED 0.62
Compound (SMILES): CCCC(=O)Nc1ccc(-c2csc(NNC(C)=O)n2)cc1
InChIKey: CKNSYPMYJIIGLO-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 318.4, ALogP 3.01, HBA 5, HBD 3, PSA 83.12, QED 0.71
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccccc12
InChIKey: USYRQXDHKXGTCK-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  2.7 nM (pChEMBL 8.569000244140625)
Descriptors: MW 226.32, ALogP 3.53, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1ccnc(C(C)(C)C)c1
InChIKey: BDAXFJGQSUONGZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 294.4, ALogP 3.97, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: ALRDNAJHXXHHEE-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 498.66, ALogP 4.89, HBA 9, HBD 0, PSA 75.86, QED 0.33
Compound (SMILES): CCOC(=O)C1(C)C(N=Nc2ccc(Cl)cc2)=C(O)C(=O)N1c1ccccc1
InChIKey: JAYBTYFNAXCBKH-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 399.83, ALogP 4.56, HBA 6, HBD 1, PSA 91.56, QED 0.59
Compound (SMILES): COc1ccc(OCc2n(CC(=O)OC3CC(C)CCC3C(C)C)c3ccccc3[n+]2C)cc1.[Cl-]
InChIKey: XBTSSWGMHQSDTR-UHFFFAOYSA-M
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54695 nM (pChEMBL 4.26200008392334)
Descriptors: MW 465.61, ALogP 5.06, HBA 5, HBD 0, PSA 53.57, QED 0.34
Compound (SMILES): COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1ccc(Br)o1
InChIKey: GBRPEYDSQVXWKA-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 413.23, ALogP 4.01, HBA 6, HBD 1, PSA 81.66, QED 0.55
Compound (SMILES): CCC(C)Sc1nc2c(c(=O)n1C)SC(C)C2
InChIKey: UYQKRHCRASFKLS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 270.42, ALogP 2.71, HBA 5, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): O=c1oc2ccccc2c(Cl)c1CN1CCCCC1
InChIKey: LMMGOENYJITZTD-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 3371 nM (pChEMBL 5.46999979019165)
Descriptors: MW 277.75, ALogP 3.43, HBA 3, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3-c3c(ssc3=S)C2(C)C)cc1
InChIKey: MTJIUPKCPMVMAP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.62, ALogP 5.96, HBA 5, HBD 0, PSA 37.38, QED 0.38
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2ccc(F)cc2)o1
InChIKey: YBJUKZQNXOYFQK-YBEGLDIGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.33, ALogP 3.34, HBA 5, HBD 1, PSA 92.76, QED 0.55
Compound (SMILES): COc1ccc(-c2c(C(F)(F)F)n[nH]c2-c2ccc(O)cc2O)cc1
InChIKey: FVVBPMRBFOQCQK-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 350.3, ALogP 4.18, HBA 4, HBD 3, PSA 78.37, QED 0.66
Compound (SMILES): COc1ccc(-c2c(C)nn3c(N)c(C#N)cnc23)cc1OC
InChIKey: XRACNDLDEFBNBB-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 309.33, ALogP 2.18, HBA 7, HBD 1, PSA 98.46, QED 0.8
Compound (SMILES): CC(C)C(c1nnnn1C(C)(C)C)N1CCC(Cc2ccccc2)CC1
InChIKey: PCSBZJUCMCGNBW-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 355.53, ALogP 4.08, HBA 5, HBD 0, PSA 46.84, QED 0.81
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
InChIKey: JENKPKRUDSHSHI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.45, ALogP 3.5, HBA 5, HBD 0, PSA 62.99, QED 0.67
Compound (SMILES): Cc1cccc(N=C(S)N=Nc2c(O)n(CN3CCOCC3)c3ccccc23)c1C
InChIKey: HBRWNEQZJDVVGI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.54, ALogP 4.95, HBA 6, HBD 2, PSA 74.71, QED 0.27
Compound (SMILES): O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3)o2)SC1=S
InChIKey: LFBIGAVOWOLUCI-LDADJPATSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 455.94, ALogP 5.63, HBA 5, HBD 1, PSA 70.75, QED 0.4
Compound (SMILES): CC(c1ccc(F)cc1)n1c(S)nnc1-c1ccc2ccccc2n1
InChIKey: CMDDTZPPUGICBW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 350.42, ALogP 4.53, HBA 5, HBD 1, PSA 43.6, QED 0.55
Compound (SMILES): CCCOc1ccc(S(=O)(=O)NCc2ccc(OC)cc2)cc1
InChIKey: CKGXHHLGYUQVEN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.43, ALogP 2.96, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)c2noc3c2CCCC3)nn1Cc1ccc(Cl)cc1
InChIKey: NJYLDLYUTHYPJC-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 370.84, ALogP 4.01, HBA 5, HBD 1, PSA 72.95, QED 0.75
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nn1-c1ccc(Cl)cc1
InChIKey: VVQAPUFZTFPCBA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4619.09 nM (pChEMBL 5.329999923706055)
Descriptors: MW 288.69, ALogP 3.48, HBA 4, HBD 1, PSA 68.26, QED 0.8
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3c2c(-c2ccccc2)nn3-c2ccccc2)c(OC)c1OC
InChIKey: ALCIPBOWGZEBPT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 480.52, ALogP 4.78, HBA 8, HBD 1, PSA 104.55, QED 0.42
Compound (SMILES): NC(=O)c1c(NC(=O)c2cc3ccccc3o2)sc2c1CCC2
InChIKey: BEDOWVBPFLCOBB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.38, ALogP 3.33, HBA 4, HBD 2, PSA 85.33, QED 0.77
Compound (SMILES): Oc1ccccc1CN(Cc1ccco1)CC(O)COCc1ccc(Cl)cc1
InChIKey: CTVPWOGGAJWDEK-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 401.89, ALogP 4.22, HBA 5, HBD 2, PSA 66.07, QED 0.53
Compound (SMILES): CCCCNc1oc(-c2ccc(OC)cc2)nc1S(=O)(=O)c1ccccc1
InChIKey: PHZRLIYOPMWAHX-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 386.47, ALogP 4.4, HBA 6, HBD 1, PSA 81.43, QED 0.58
Compound (SMILES): N#Cc1nc(COc2ccc(Cl)cc2)oc1NCc1ccc2c(c1)OCO2
InChIKey: PKFLWDOMAMRDNV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.79, ALogP 4.12, HBA 7, HBD 1, PSA 89.54, QED 0.68
Compound (SMILES): OCCN1CCN(C(c2cccs2)c2ccc3cccnc3c2O)CC1
InChIKey: SAAMDLFHGJROHF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.49, ALogP 2.7, HBA 6, HBD 2, PSA 59.83, QED 0.72
Compound (SMILES): CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1c(F)cccc1Cl
InChIKey: FBVDSHNBTDPDPU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 439.94, ALogP 3.33, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1N1CCOCC1
InChIKey: CQFKRJZFDSRFJO-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 = 4973.6 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.38, ALogP 2.56, HBA 6, HBD 2, PSA 80.26, QED 0.85
Compound (SMILES): CCn1c(=S)ccc2ccc(OC)cc21
InChIKey: VUHNUGWFILOWLL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 219.31, ALogP 3.4, HBA 3, HBD 0, PSA 14.16, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)c2cc3c(s2)CCC3)cc1
InChIKey: WWPWCFPSMFCAKM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.48, ALogP 4.75, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): O=C(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccc2ccccc2n1
InChIKey: AUHJOFPTQZZOEW-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.45, ALogP 4.46, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): Nn1c(S)nnc1COc1ccc(Cl)cc1
InChIKey: VKXMIAZOMPVHIM-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.72, ALogP 1.51, HBA 6, HBD 2, PSA 65.96, QED 0.65
Compound (SMILES): N#Cc1c2ccc(OCC(N)=O)cc2n2ccccc12
InChIKey: XBKIVDRTLARTBN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 265.27, ALogP 1.83, HBA 4, HBD 1, PSA 80.52, QED 0.78
Compound (SMILES): CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc(Br)c1O
InChIKey: HMRRSRJGYODNQI-GHXNOFRVSA-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 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 403.23, ALogP 3.8, HBA 5, HBD 3, PSA 102.58, QED 0.4
Compound (SMILES): CCCCCCn1c(N2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: SHMJCNZTLCGLAZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.46, ALogP 2.24, HBA 6, HBD 1, PSA 75.92, QED 0.81
Compound (SMILES): CCOc1ccccc1-c1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)no1
InChIKey: DTNAKJUXVOOQII-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 454.28, ALogP 5.41, HBA 6, HBD 1, PSA 90.39, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(OC2CSC2)cc1)c1ccccc1
InChIKey: ITZIQQNMTDHJTJ-DHZHZOJOSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.39, ALogP 4.08, HBA 3, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): Cc1oc2cc(O)cc(O)c2c(=O)c1-c1ccc2c(c1)OCCCO2
InChIKey: LVOYLLOLYGVLEE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.33, ALogP 3.34, HBA 6, HBD 2, PSA 89.13, QED 0.71
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccco2)o1
InChIKey: JBZNROJDQFGXJN-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 326.38, ALogP 4.23, HBA 5, HBD 0, PSA 58.95, QED 0.72
Compound (SMILES): CC1CCCCN1C(=O)CSCC(=O)Nc1nc(-c2cccs2)cs1
InChIKey: IAELEAKUPOGMEY-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 395.58, ALogP 3.94, HBA 6, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): Cc1nn(-c2ccccn2)c2nc(-c3cccs3)cc(C(=O)N3CCOCC3)c12
InChIKey: ZPISRUGNMFDTLG-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 405.48, ALogP 3.32, HBA 7, HBD 0, PSA 73.14, QED 0.52
Compound (SMILES): Cc1cc(N)n2nc(-c3ccccc3)cc2n1
InChIKey: LFUQVYHILDSEMA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 224.27, ALogP 2.29, HBA 4, HBD 1, PSA 56.21, QED 0.69
Compound (SMILES): CCOC(=O)c1nnc(-c2ccccc2)nc1Oc1ccccc1Cl
InChIKey: FJYHQONGEQWRFJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.78, ALogP 4.16, HBA 6, HBD 0, PSA 74.2, QED 0.64
Compound (SMILES): Br.N=c1c2c(n(Cc3ccc(Br)cc3)c3c1CCC3)CCCC2
InChIKey: HNKWEBJKYWTGOA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 357.3, ALogP 4.15, HBA 2, HBD 1, PSA 28.78, QED 0.84
Compound (SMILES): CCn1c2ccc(F)cc2c2nnc(NN)nc21
InChIKey: VKCGNKZFCVRBHD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.25, ALogP 1.42, HBA 6, HBD 2, PSA 81.65, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2cccc3cccnc23)cc1
InChIKey: WZKBPTIRLCFSPF-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 262.31, ALogP 3.8, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): COCCCNC(=S)NC(=O)c1ccc(C)cc1
InChIKey: GIWKZALBAQWTRW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.37, ALogP 1.64, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): CC1(C)CC(=O)C(C2(O)C(=O)NC(=O)NC2=O)=C(O)C1
InChIKey: AWJRIQFTTBMYOM-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1786 nM (pChEMBL 5.75)
Descriptors: MW 282.25, ALogP -0.72, HBA 6, HBD 4, PSA 132.8, QED 0.47
Compound (SMILES): COc1cccc(/C=C2\N=C(SC)SC2=O)c1OC
InChIKey: WVTVUIGSWMLMDR-CLFYSBASSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.39, ALogP 3.04, HBA 6, HBD 0, PSA 47.89, QED 0.8
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccc(Cl)s2)cs1
InChIKey: RMIYBPCILDWTJZ-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 380.84, ALogP 5.08, HBA 6, HBD 2, PSA 97.16, QED 0.49
Compound (SMILES): COCCNC(=O)c1cc(-c2cccc(OC)c2)on1
InChIKey: QEQVFGUGFGNWMA-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 276.29, ALogP 1.73, HBA 5, HBD 1, PSA 73.59, QED 0.81
Compound (SMILES): CCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1
InChIKey: UCAPWHVSJLHKKF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.35, ALogP 3.06, HBA 4, HBD 2, PSA 76.66, QED 0.91
Compound (SMILES): O=C(c1cccc(C(=O)N2CCc3ccccc32)n1)N1CCc2ccccc21
InChIKey: VLNDXUIZSQMNAH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 369.42, ALogP 3.49, HBA 3, HBD 0, PSA 53.51, QED 0.69
Compound (SMILES): CN(C)c1ccc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIKey: WBVMMPGJAPZFDD-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 activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  2660 nM (pChEMBL 5.574999809265137)
Descriptors: MW 443.93, ALogP 4.34, HBA 4, HBD 1, PSA 34.64, QED 0.71
Compound (SMILES): O=C(COc1c(F)c(F)c(C(F)(F)F)c(F)c1F)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: FCIVIQDVGOAENW-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 486.77, ALogP 4.77, HBA 4, HBD 1, PSA 50.8, QED 0.49
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2cc(F)ccc2F)c1N
InChIKey: PMEQQCSJPKYACY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.35, ALogP 3.31, HBA 6, HBD 1, PSA 57.25, QED 0.7
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC3=CCCCC3)ccc2Cl)c1
InChIKey: VQNQBUQKXRCEAW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.97, ALogP 5.07, HBA 3, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): CC1(C)C2CCC1(C)C(OC(=O)c1ccc(O)cc1)C2
InChIKey: WZBMPPVYPMMRNT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.36, ALogP 3.76, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccc(OC)c(OC)c4)n3N)ccc21
InChIKey: VAKGXQWPXPAYRQ-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 502.6, ALogP 4.53, HBA 9, HBD 2, PSA 109.22, QED 0.24
Compound (SMILES): Cc1cc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)no1
InChIKey: YSRXEEABPMYNHE-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 321.39, ALogP 2.56, HBA 7, HBD 2, PSA 96.7, QED 0.7
Compound (SMILES): Cc1cc(O)n2nc(-c3ccsc3-n3c(C)ccc3C)cc2n1
InChIKey: ZUEIANXAXZFNTB-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 324.41, ALogP 3.88, HBA 6, HBD 1, PSA 55.35, QED 0.61
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)c3cccc(NC(=O)c4ccc(OC(C)=O)cc4)c3)c2)cc1
InChIKey: SFLDAQSATWBWJP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 536.54, ALogP 5.27, HBA 7, HBD 2, PSA 127.87, QED 0.18
Compound (SMILES): CCOC(=O)C1CCN(c2nc3cc(OC)ccc3cc2C#N)CC1
InChIKey: NMVJGIGSVTYBKH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.4, ALogP 2.89, HBA 6, HBD 0, PSA 75.45, QED 0.8
Compound (SMILES): COc1ccccc1-n1c(S)nnc1-c1ccccc1
InChIKey: QTSQIUPTVQTDLD-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.36, ALogP 3.23, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): Cc1cc(/C=C2\SC(Nc3ccc(F)cc3)=NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: BWYBGGZGRMKKDW-NDENLUEZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.55, ALogP 3.96, HBA 6, HBD 2, PSA 106.55, QED 0.56
Compound (SMILES): Cc1ccc(Cn2cc(C=O)c(-c3ccc(C)cc3)n2)cc1
InChIKey: GIUSNILTDYPHLP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 290.37, ALogP 4.03, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CCOc1cc(CNc2ccccc2SC)ccc1O
InChIKey: AVVSGWSNIJODSA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 289.4, ALogP 4.12, HBA 4, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCSc3ccccc32)ccc1Cl
InChIKey: LCOYYIYBAKWSIQ-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 10106 nM (pChEMBL 5)
Descriptors: MW 382.89, ALogP 2.95, HBA 4, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): Cc1ccccc1NC(=O)c1[nH]cnc1C(=O)NCc1ccccc1
InChIKey: GRERGNBRPOSGPD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.38, ALogP 2.9, HBA 3, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): N#Cc1sc2nc(-c3ccccc3)cc(-c3ccco3)c2c1N
InChIKey: LFJICCDPLURPSG-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 317.37, ALogP 4.68, HBA 5, HBD 1, PSA 75.84, QED 0.58
Compound (SMILES): SC1=NCCc2ccccc2C1c1ccccc1
InChIKey: WKTCTEMKSBKAMW-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 253.37, ALogP 3.7, HBA 1, HBD 1, PSA 12.36, QED 0.74
Compound (SMILES): CCCc1ccc(OCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)o2)c(OC)c1
InChIKey: KDMUWRKNEZUEDC-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.52, ALogP 4.18, HBA 6, HBD 0, PSA 68.04, QED 0.53
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O
InChIKey: QYHCPTYSUXXVHP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 547.97, ALogP 2.58, HBA 8, HBD 2, PSA 146.46, QED 0.43
Compound (SMILES): CCn1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21.[I-]
InChIKey: ZBKFFZXJAMMKLD-UHFFFAOYSA-M
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.36, ALogP 3.66, HBA 1, HBD 0, PSA 8.81, QED 0.64
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(F)cc1
InChIKey: OTKFTCXTXYFQAP-CMDGGOBGSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 377.39, ALogP 3.62, HBA 5, HBD 2, PSA 92.7, QED 0.59
Compound (SMILES): O=C(CCn1nnc(-c2cccs2)n1)N1CCc2ccccc2C1
InChIKey: ZNECEXHENSIHRL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.42, ALogP 2.38, HBA 6, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): CCc1nc(Nc2ccc(OC)c(OC)c2)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: PQRWRSBRIYLGSN-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 424.89, ALogP 4.25, HBA 8, HBD 1, PSA 86.98, QED 0.47