lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C=C/C(=N/c2cccc3c(/N=C4\C=CC(=O)O4)cccc23)O1
InChIKey: OOXMVNZKTMFECF-VBGLAJCLSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.29, ALogP 3.13, HBA 6, HBD 0, PSA 77.32, QED 0.8
Compound (SMILES): Cc1sc2ncnc(OCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c2c1C
InChIKey: VHCWLAJWEUHYAG-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 481, ALogP 2.87, HBA 7, HBD 0, PSA 92.7, QED 0.56
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)NNC(=O)Cc2cccs2)c1
InChIKey: WJVJYCHUCFURMW-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 379.46, ALogP 1.64, HBA 6, HBD 3, PSA 88.69, QED 0.54
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCCCC1
InChIKey: KOPMQIAUVSHJAW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 471.6, ALogP 4.8, HBA 6, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): Brc1ccccc1Cn1c(-c2cncs2)nc2ccccc21
InChIKey: FZAZDJFRCUJBCA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.27, ALogP 4.97, HBA 4, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): CCCN(CCC)C(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: JXAODIDUFUKQMR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.46, ALogP 4.89, HBA 4, HBD 0, PSA 51.66, QED 0.61
Compound (SMILES): CCC12CN3CC(CC)(CN(C1)C3c1c(O)ccc3ccccc13)C2=O
InChIKey: ZWMXYAWDCNEHQV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.46, ALogP 3.55, HBA 4, HBD 1, PSA 43.78, QED 0.92
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)o1
InChIKey: VACMFRKPXRQLDK-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 300.27, ALogP 1.25, HBA 7, HBD 2, PSA 122.62, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccc(Cl)cc3)CC2)cc1
InChIKey: ZKRLOXRCHXRQOO-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 436.96, ALogP 3.09, HBA 4, HBD 0, PSA 66.92, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2ccc(O)c(OC)c2)cc1
InChIKey: NYSPSZUAYLMTCX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 459.46, ALogP 4.31, HBA 7, HBD 2, PSA 117.89, QED 0.41
Compound (SMILES): CCNCc1cc2cc(C)ccc2nc1O
InChIKey: GVQGQJFGRGXSID-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 216.28, ALogP 2.36, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): Nc1c(NCc2ccccc2)c2ccccc2oc1=O
InChIKey: RPFFYWMEJGBBDE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 266.3, ALogP 2.99, HBA 4, HBD 2, PSA 68.26, QED 0.72
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c4ccccc4nc-3c2O)cc1
InChIKey: KXIAHUNERVFAIL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 461.5, ALogP 4.27, HBA 9, HBD 2, PSA 115.3, QED 0.28
Compound (SMILES): CCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCNCC1
InChIKey: QDJAXRQNJLTHNT-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 = 54495 nM (pChEMBL 4.260000228881836)
Descriptors: MW 464.45, ALogP 4.79, HBA 4, HBD 2, PSA 62.72, QED 0.49
Compound (SMILES): Cc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)c(C)n1Cc1ccccc1
InChIKey: YZQZNBIKUPFPCX-WNMDJLCMSA-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 363.45, ALogP 3.4, HBA 5, HBD 1, PSA 73.81, QED 0.85
Compound (SMILES): O=C(C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: UJJJHKACJZCNGH-WNCULLNHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.59, ALogP 3.26, HBA 7, HBD 1, PSA 80.7, QED 0.54
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1
InChIKey: ZAILVCJGCIESEI-VWLOTQADSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.5, ALogP 5.08, HBA 3, HBD 0, PSA 36.69, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2sc3nc(-c4ccc(F)cc4)ccc3c2N)cc1F
InChIKey: FYWTZCDSXKFMFO-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 395.43, ALogP 5.38, HBA 4, HBD 2, PSA 68.01, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)c1cnccn1
InChIKey: YMUZIYQTUCGSNI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 275.31, ALogP 3.4, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CN1C2C=C3C(C#N)=C(N)C(C#N)(C#N)[C@@H](c4cccs4)C3C1CC2
InChIKey: VCWFGDAOTFYHFQ-MJTTZUFASA-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 347.45, ALogP 2.63, HBA 6, HBD 1, PSA 100.63, QED 0.84
Compound (SMILES): CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(=O)NC)C1
InChIKey: KNHOBPRLUCGWAO-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9144 nM (pChEMBL 5.039999961853027)
Descriptors: MW 476.62, ALogP 2.52, HBA 6, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): Br.O=C(CN1C2=NCCN2c2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: GWLNJRGKUHEFCC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.45, ALogP 3.47, HBA 4, HBD 0, PSA 35.91, QED 0.85
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2)nc1N
InChIKey: QLSMRFDUKLEGJW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 243.27, ALogP 1.9, HBA 5, HBD 1, PSA 78.1, QED 0.83
Compound (SMILES): CCSc1nnc(NC(=O)Cc2ccccc2OC)s1
InChIKey: KBDSAKLDINFEEC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 309.42, ALogP 2.84, HBA 6, HBD 1, PSA 64.11, QED 0.66
Compound (SMILES): O=C(CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1ccc(F)c(Cl)c1
InChIKey: KXPVJEAXKMTFMG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.89, ALogP 4.82, HBA 6, HBD 1, PSA 89.02, QED 0.39
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1sccc1C
InChIKey: XXTJSVNFZJOVEY-UVTDQMKNSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.37, ALogP 3.86, HBA 3, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): COc1ccc(-c2[nH]nc3c2C(c2ccncc2)C(C#N)=C(N)O3)cc1
InChIKey: NNAUQUULQPNDCY-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 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.36, ALogP 2.7, HBA 6, HBD 2, PSA 109.84, QED 0.76
Compound (SMILES): CC(=O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIKey: AURFZBICLPNKBZ-USCZNDJGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.5, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(CNc3ccc(C)cc3C)n2Cc2ccco2)cc1
InChIKey: KSULDAXQNKETOM-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 446.58, ALogP 5.43, HBA 7, HBD 1, PSA 72.95, QED 0.27
Compound (SMILES): CN(C)c1ccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: MEJJAMUVOAWDRQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.49, ALogP 3.11, HBA 6, HBD 1, PSA 53.52, QED 0.71
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(-n4cnnn4)c3)cc2)C1
InChIKey: PJNNYTISODUAQG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.5, ALogP 2.34, HBA 7, HBD 1, PSA 110.08, QED 0.67
Compound (SMILES): COc1ccc(-c2cn3c(n2)sc2cc(C(=O)Nc4ccc(F)cc4Cl)ccc23)cc1
InChIKey: JVXWRPKNVNPSET-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 451.91, ALogP 6.27, HBA 5, HBD 1, PSA 55.63, QED 0.35
Compound (SMILES): CCc1cc(-c2nnc(S)n2C(C)c2ccccc2)cs1
InChIKey: BJMKDVOMJJDNMD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.47, ALogP 4.47, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): CCOc1ccc(Oc2cc(NC(=O)c3ccco3)cc([N+](=O)[O-])c2)cc1
InChIKey: AZPVKDJNCVXYRC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.35, ALogP 4.63, HBA 6, HBD 1, PSA 103.84, QED 0.48
Compound (SMILES): CCN(CC)CCCCn1c(-c2ccccc2)nc2c(NCc3ccccc3)nc(C)nc21
InChIKey: DELYDTGQYDFYNR-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 442.61, ALogP 5.54, HBA 6, HBD 1, PSA 58.87, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cc(S(=O)(=O)NCc2ccccc2)ccc1F
InChIKey: NMVHPTDGLGVFEB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 486.87, ALogP 5.23, HBA 3, HBD 2, PSA 75.27, QED 0.47
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S)n2CC(C)C)c1
InChIKey: LQUAGBSCHVJCFG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.53, ALogP 2.92, HBA 6, HBD 1, PSA 68.09, QED 0.76
Compound (SMILES): O=C(/C=C/N1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: WSQHPTREFAGYOE-ZHACJKMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.37, ALogP 3.38, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCC(c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)CC1
InChIKey: FWIMGCPNVJGLRK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 481.92, ALogP 4.18, HBA 7, HBD 2, PSA 109.06, QED 0.45
Compound (SMILES): Cc1cc2c(=O)n(C)c(SCC(=O)c3cc4ccccc4o3)nc2s1
InChIKey: WZQXODBLOYTWEH-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 370.46, ALogP 4.02, HBA 7, HBD 0, PSA 65.1, QED 0.31
Compound (SMILES): Cc1ccc(C)c(NC(=S)c2nc3ccccc3s2)c1
InChIKey: GDMIAWUYHCVBAV-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 298.44, ALogP 4.7, HBA 3, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)cc1OC
InChIKey: RJJZXEAQEMTTKE-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 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 400.46, ALogP 4.04, HBA 6, HBD 1, PSA 90.66, QED 0.64
Compound (SMILES): C=CCS(=O)(=O)c1nc2ccccc2s1
InChIKey: LLETVIRFTRIQGN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 239.32, ALogP 2.26, HBA 4, HBD 0, PSA 47.03, QED 0.77
Compound (SMILES): O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1O
InChIKey: NWYOXTXLCOKUMR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 247.64, ALogP 2.48, HBA 3, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)NCC2CCCO2)cc1
InChIKey: DHEPPVNJDMMDEU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.39, ALogP 3, HBA 3, HBD 1, PSA 43.26, QED 0.94
Compound (SMILES): CCc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc1
InChIKey: WCKZVQZZIBAUBG-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 327.38, ALogP 4.3, HBA 2, HBD 0, PSA 37.38, QED 0.66
Compound (SMILES): CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: BLFQGGGGFNSJKA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CC(=O)Cc1cc(O)c2ccccc2c1OC(=O)c1ccccc1
InChIKey: MHTABERAOBBWMB-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 320.34, ALogP 3.9, HBA 4, HBD 1, PSA 63.6, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1
InChIKey: HLJXDBHZGPKDEP-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 363.42, ALogP 2.67, HBA 7, HBD 1, PSA 98.25, QED 0.7
Compound (SMILES): Cl.c1ccc(CNc2nc3ccccc3n2CCN2CCOCC2)nc1
InChIKey: MDGAAPQWALCGLZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 337.43, ALogP 2.38, HBA 6, HBD 1, PSA 55.21, QED 0.75
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc(C)cc(C)c2C#N)s1
InChIKey: VCVNLIPQNMPZMI-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 333.44, ALogP 2.71, HBA 7, HBD 1, PSA 91.56, QED 0.85
Compound (SMILES): CCc1ccc(Nc2nnc(SCC(=O)Nc3sccc3C(N)=O)s2)cc1
InChIKey: DHHGYSLGUFSAQY-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 419.56, ALogP 3.74, HBA 8, HBD 3, PSA 110, QED 0.48
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1P(=O)(O)/C(=C1\N(C)c3ccccc3C1(C)C)C=N2
InChIKey: FUFPPTPUGNRTDK-VZCXRCSSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.44, ALogP 4.43, HBA 5, HBD 1, PSA 70.72, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCC(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIKey: KZKFCJNJLKFPFS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 479.95, ALogP 4.42, HBA 7, HBD 1, PSA 90.29, QED 0.24
Compound (SMILES): CCc1cc2cc(C)ccc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: APSSFIJWPBHHMP-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 423.54, ALogP 3.78, HBA 5, HBD 0, PSA 66.65, QED 0.58
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1CCCn1ccnc1
InChIKey: VWNVIJBBANKZES-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 484.61, ALogP 5.99, HBA 6, HBD 1, PSA 64.42, QED 0.29
Compound (SMILES): c1ccc(Nc2cc(Nc3ccccc3)[nH]n2)cc1
InChIKey: LINHOSSSJLYLGM-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 250.31, ALogP 3.9, HBA 3, HBD 3, PSA 52.74, QED 0.66
Compound (SMILES): Sc1nnc(-c2ccccc2)n1C1C=CCCC1
InChIKey: WDCRBLLHFAUTAO-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 257.36, ALogP 3.52, HBA 4, HBD 1, PSA 30.71, QED 0.66
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4ccccc4)C[C@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314
InChIKey: PSPANKCQVWSVHM-PVVDWXEZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 504.63, ALogP 5.09, HBA 5, HBD 2, PSA 57.86, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl
InChIKey: VUWOYHRBVFHJJE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.32, ALogP 4.78, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): COc1cccc(CCc2ccccc2OCC[C@@H]2C[C@@H](O)CN2C)c1.Cl
InChIKey: OUKRSTJUAQEATQ-GZJHNZOKSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 355.48, ALogP 3.31, HBA 4, HBD 1, PSA 41.93, QED 0.79
Compound (SMILES): SC1=NC2(CCCCC2)Cc2ccccc21
InChIKey: QYYVLDGAEAKTDX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 231.36, ALogP 3.62, HBA 1, HBD 1, PSA 12.36, QED 0.65
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1noc2c1CCCCC2
InChIKey: BRSHXJZQSXYQQI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.89, ALogP 4.71, HBA 5, HBD 1, PSA 72.95, QED 0.65
Compound (SMILES): Cc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)s1
InChIKey: YQQZIGBBAGVTHM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.43, ALogP 3.2, HBA 5, HBD 2, PSA 61.8, QED 0.88
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)o2)sc(C(C)=O)c1C
InChIKey: FXGGPVNDDMHFBV-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 446.51, ALogP 3.61, HBA 10, HBD 1, PSA 124.28, QED 0.31
Compound (SMILES): Cc1cccc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(O)nc12
InChIKey: ZGNBDMMCYCGUHD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 482.58, ALogP 4.47, HBA 7, HBD 1, PSA 88.96, QED 0.44
Compound (SMILES): COc1ccccc1Oc1ccc(S(=O)(=O)Nc2cccnc2)cc1
InChIKey: YPBLFFVWZZGYBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.4, ALogP 3.68, HBA 5, HBD 1, PSA 77.52, QED 0.73
Compound (SMILES): COc1ccc(Oc2ncc3nc(C)c(=O)n(Cc4cccs4)c3n2)cc1
InChIKey: PERALTUOAUXGIB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.43, ALogP 3.41, HBA 8, HBD 0, PSA 79.13, QED 0.53
Compound (SMILES): CC(C)(C)C(=O)OCCNc1nc(-c2ccccc2)nc2ccccc12
InChIKey: YLILNUSTSFYDJM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase Cleavage of Glucosylceramide. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.43, ALogP 4.3, HBA 5, HBD 1, PSA 64.11, QED 0.55
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: DOIYDADRICFCFL-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 442.6, ALogP 4.87, HBA 5, HBD 1, PSA 60.03, QED 0.62
Compound (SMILES): C=CCSc1nnc(NC(=O)CSc2nc(O)cc(CCC)n2)s1
InChIKey: YTNVDMKFJCCYJC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.52, ALogP 3, HBA 9, HBD 2, PSA 100.89, QED 0.29
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCC2)C1=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: DDLBKBMVMRXEPM-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 438.36, ALogP 2.97, HBA 6, HBD 1, PSA 105.92, QED 0.34
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: MJTMHDVNFZKGED-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.18, ALogP 3.99, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): Cc1ccc(C)c(NC(S)=NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1
InChIKey: SSAZWUSSMIDYKX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.82, ALogP 5.06, HBA 2, HBD 3, PSA 53.49, QED 0.26
Compound (SMILES): COc1c2ccoc2nc2c(OC)c(OCC(O)C(C)(C)O)ccc12
InChIKey: FGANMDNHTVJAHL-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 347.37, ALogP 2.51, HBA 7, HBD 2, PSA 94.18, QED 0.71
Compound (SMILES): O=c1[nH]c2nc(S)nc(S)c2[nH]1
InChIKey: SOQYJXVHBQVRDB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 200.25, ALogP 0.22, HBA 5, HBD 4, PSA 74.43, QED 0.28
Compound (SMILES): COC(=O)c1c(N=C(S)Nc2cc(OC)c(Cl)cc2OC)sc2c1CCCCC2
InChIKey: RPKHVWGDNYSVFX-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 455, ALogP 5.5, HBA 6, HBD 2, PSA 69.15, QED 0.2
Compound (SMILES): Nc1c(NCCc2ccccc2)c2ccccc2oc1=O
InChIKey: RCDGIBAZGMGOCN-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1862 nM (pChEMBL 5.730000019073486)
Descriptors: MW 280.33, ALogP 3.03, HBA 4, HBD 2, PSA 68.26, QED 0.72
Compound (SMILES): Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3cccs3)sc2c1.O=C(O)C(=O)O
InChIKey: MLSASKHAVKNJEO-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 422.49, ALogP 5.04, HBA 7, HBD 1, PSA 83.64, QED 0.47
Compound (SMILES): Clc1ccc(OCC#CCN2CCOCC2)cc1.O=C(O)C(=O)O
InChIKey: YVRCAZWMSSNOTA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.74, ALogP 2.05, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccco2)CC1)N1CCc2[nH]c3ccccc3c2C1
InChIKey: UNYDQEQZRCGSHK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.46, ALogP 2.1, HBA 4, HBD 1, PSA 72.79, QED 0.74
Compound (SMILES): CCN1CCN(C(=O)C(C)Nc2cc(Cl)c(OC)cc2OC)CC1
InChIKey: CCRQIVPKRVZJGE-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.87, ALogP 2.32, HBA 5, HBD 1, PSA 54.04, QED 0.85
Compound (SMILES): Cc1cc(Cl)c(OCCn2ccnc2)c(Br)c1.O=C(O)C(=O)O
InChIKey: IBLLAYXVWLBUMY-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 315.6, ALogP 3.69, HBA 3, HBD 0, PSA 27.05, QED 0.86
Compound (SMILES): CCN(CC)CCCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C
InChIKey: GPLXBBFJOMYIMW-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 412.53, ALogP 2.6, HBA 6, HBD 1, PSA 68.5, QED 0.52
Compound (SMILES): CC(C)(C)C1=C(C#N)C(c2cccnc2)C(C#N)=C(N)O1
InChIKey: HCMFSJBNIXNKEC-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 280.33, ALogP 2.71, HBA 5, HBD 1, PSA 95.72, QED 0.85
Compound (SMILES): Oc1cccc2nc3ccccc3nc12
InChIKey: SVRNCBGWUMMBQB-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 196.21, ALogP 2.49, HBA 3, HBD 1, PSA 46.01, QED 0.56
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccc3nccnc3c2)cc1
InChIKey: CJZDEQNTXMKDDB-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 308.34, ALogP 3.67, HBA 4, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)(C)C)cc1
InChIKey: GATGGNBZVUAEFK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 419.57, ALogP 3.37, HBA 4, HBD 2, PSA 78.51, QED 0.73