lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2sc3c(c2c(=O)n1/N=C/c1cccnc1)CCCC3
InChIKey: QDKHYRQWQKMOTR-VXLYETTFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.41, ALogP 2.92, HBA 6, HBD 0, PSA 60.14, QED 0.68
Compound (SMILES): Cc1cc(/C=N\NC(=O)CC(=O)NC2CCCCC2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIKey: ABFWCJHIHKBIMJ-MXAYSNPKSA-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 antagonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 449.38, ALogP 4.69, HBA 4, HBD 2, PSA 75.49, QED 0.38
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)CC(=O)NCC(C)C
InChIKey: KZBQQSSLZPTJDM-OVCLIPMQSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 281.38, ALogP 1.67, HBA 4, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): COc1ccc(/C=N/NC(=O)CSc2ccccc2)cc1OC
InChIKey: ZXMIPMFEFYLFKJ-WOJGMQOQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.41, ALogP 2.95, HBA 5, HBD 1, PSA 59.92, QED 0.48
Compound (SMILES): C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1cccs1
InChIKey: DHJLKKATMMVILO-HYARGMPZSA-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 387.51, ALogP 2.6, HBA 9, HBD 1, PSA 78.77, QED 0.62
Compound (SMILES): OCc1cs/c(=N\c2ccccc2)n1-c1ccccc1
InChIKey: GKJCTBUPEURAMI-MSUUIHNZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.37, ALogP 3.26, HBA 4, HBD 1, PSA 37.52, QED 0.79
Compound (SMILES): O=C(N/N=C\C=C\c1ccc2c(c1)OCO2)C1COc2cc3ccccc3cc2O1
InChIKey: SRULHOCCOJPFSY-AWQROVDWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.41, ALogP 3.52, HBA 6, HBD 1, PSA 78.38, QED 0.53
Compound (SMILES): Cc1cc(C)n(/N=C/c2cccc(O)c2)c(=O)c1C(N)=O
InChIKey: SZSHQZAZIHDGPE-CAOOACKPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.3, ALogP 1.15, HBA 5, HBD 2, PSA 97.68, QED 0.83
Compound (SMILES): O=C(N/N=C/c1ccccc1C(=O)O)c1ccc(COc2cccc3cccnc23)cc1
InChIKey: SVRZMMNVGRMLOP-JFLMPSFJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.44, ALogP 4.28, HBA 5, HBD 2, PSA 100.88, QED 0.34
Compound (SMILES): C=CCN1C(=O)CC(C(=O)NC)S/C1=N\c1ccc(C(=O)OCC)cc1
InChIKey: ZBOKXKGYZDWCEJ-ZZEZOPTASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 375.45, ALogP 2.12, HBA 6, HBD 1, PSA 88.07, QED 0.61
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1cccnc1
InChIKey: KAGCIJIOUWSXEO-UFFVCSGVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.78, ALogP 3.13, HBA 5, HBD 1, PSA 72.17, QED 0.58
Compound (SMILES): CCC/C=N/NC(=O)c1cccc(Br)c1
InChIKey: XCMPWZHRZIAYMR-NTUHNPAUSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 269.14, ALogP 2.96, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)CC1S/C(=N/c2nccs2)N(C)C1=O
InChIKey: BDIRJRPBUDVNTP-KNTRCKAVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.46, ALogP 3.04, HBA 6, HBD 1, PSA 74.66, QED 0.91
Compound (SMILES): O=[N+]([O-])c1ccc(-n2cccc2/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIKey: QYBBXSRIWLFPPR-XIEYBQDHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 475.56, ALogP 4, HBA 10, HBD 1, PSA 117.61, QED 0.31
Compound (SMILES): CC1=NNC(=O)C1CC(=O)N/N=C/c1ccc(C)o1
InChIKey: QZXDPFXEVJWFOX-AWNIVKPZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.27, ALogP 0.55, HBA 5, HBD 2, PSA 96.06, QED 0.61
Compound (SMILES): Fc1ccccc1COc1cccc(/C=N/n2cnnc2)c1
InChIKey: XFSVZTXZSLTXNB-AWQFTUOYSA-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 296.31, ALogP 2.88, HBA 5, HBD 0, PSA 52.3, QED 0.68
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1
InChIKey: RSLZYNHSQWIMIQ-LFVJCYFKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.44, ALogP 3.71, HBA 6, HBD 1, PSA 81.4, QED 0.4
Compound (SMILES): CCC(/C=N/NC(=O)C1COc2ccccc2O1)CC
InChIKey: WFGYUFOVBQONMD-CXUHLZMHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.34, ALogP 2.36, HBA 4, HBD 1, PSA 59.92, QED 0.66
Compound (SMILES): O/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: RYRUJBVKIOISNY-MKMNVTDBSA-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 256.09, ALogP 4.06, HBA 3, HBD 1, PSA 45.73, QED 0.5
Compound (SMILES): CCOC(=O)N/N=C\C=C\c1ccc2c(c1)OCO2
InChIKey: KOYBEVWOGGWCMD-WYXAIAQXSA-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 262.26, ALogP 2.16, HBA 5, HBD 1, PSA 69.15, QED 0.67
Compound (SMILES): Cc1ccc(/N=C2\SCCCN2C(=O)c2ccco2)cc1Cl
InChIKey: TVJYOPHOOJTYEJ-VLGSPTGOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.83, ALogP 4.51, HBA 4, HBD 0, PSA 45.81, QED 0.81
Compound (SMILES): COc1ccccc1/C=N/NC(=O)C(NC(=O)c1ccccc1)=C(C)C
InChIKey: MURGKRWPJWOGBY-FYJGNVAPSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.41, ALogP 2.87, HBA 4, HBD 2, PSA 79.79, QED 0.48
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: VGXCVDFNYYNBQW-PXLXIMEGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.52, ALogP 2.59, HBA 5, HBD 1, PSA 88.07, QED 0.58
Compound (SMILES): CN(C)Cc1c(C(=O)N/N=C/c2cccc(OCc3ccc(F)cc3)c2)nnn1-c1nonc1N
InChIKey: RVWBTXUEYTVJEH-OPEKNORGSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 479.48, ALogP 1.78, HBA 11, HBD 2, PSA 149.58, QED 0.27
Compound (SMILES): COC(=O)N/N=C/c1cc(C)n(-c2ccccc2)c1C
InChIKey: HOWXGBSTXKITHR-MHWRWJLKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 271.32, ALogP 2.78, HBA 4, HBD 1, PSA 55.62, QED 0.69
Compound (SMILES): Cc1nc(N)sc1C(=O)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: RXUJYAQCOGRQHI-MKMNVTDBSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.32, ALogP 1.71, HBA 7, HBD 2, PSA 123.51, QED 0.51
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)N/N=C/c1ccccc1C(F)(F)F
InChIKey: NHXSQHWJFPZTJU-FSJBWODESA-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 363.34, ALogP 2.51, HBA 3, HBD 2, PSA 70.56, QED 0.49
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1cccc(F)c1
InChIKey: RGERTWFWICBEPW-YDZHTSKRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 388.87, ALogP 2.75, HBA 4, HBD 1, PSA 47.94, QED 0.61
Compound (SMILES): Cc1ccc(/C=N\NC(=O)COc2ccc(C)cc2[N+](=O)[O-])cc1
InChIKey: GGKFPPXNXRHGBI-ZDLGFXPLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.34, ALogP 2.74, HBA 5, HBD 1, PSA 93.83, QED 0.5
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1ccccc1Cl
InChIKey: ISLGHJROOAYBMJ-VCHYOVAHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.75, ALogP 3.24, HBA 4, HBD 0, PSA 47.25, QED 0.68
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(N(C)C)cc1
InChIKey: OFYUZPWLCXXTLS-BSYVCWPDSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.53, ALogP 4.39, HBA 6, HBD 1, PSA 71.36, QED 0.55
Compound (SMILES): CC(C)c1c(C(=O)N/N=C2\CCc3ccccc32)nnn1-c1nonc1N
InChIKey: BWLDMFLDGXMDRL-XDHOZWIPSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 366.39, ALogP 1.44, HBA 9, HBD 2, PSA 137.11, QED 0.67
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(C)cc2)nc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIKey: UDDJAFNNXRFENZ-WGOQTCKBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.44, ALogP 5.35, HBA 6, HBD 1, PSA 93.31, QED 0.28
Compound (SMILES): O=C(O)c1cc(/C=N\O)ccc1OCc1ccccc1
InChIKey: BSLSASRXEZEIAB-SXGWCWSVSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 271.27, ALogP 2.77, HBA 4, HBD 2, PSA 79.12, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(=O)CNC(=O)C2COc3ccccc3O2)cc1OC
InChIKey: RLJCVWTYUXZRMD-LSHDLFTRSA-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 399.4, ALogP 1.11, HBA 7, HBD 2, PSA 107.48, QED 0.53
Compound (SMILES): Cc1c(/C=N/Nc2ccc([N+](=O)[O-])cn2)c2ccccc2n1Cc1ccccc1
InChIKey: DTSYLCWIQGTBHQ-ZVHZXABRSA-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 385.43, ALogP 4.75, HBA 6, HBD 1, PSA 85.35, QED 0.29
Compound (SMILES): C=CC/N=C1/CCCc2c1[nH]c1ccc(C)cc21
InChIKey: IRKTWJWJWCWLAS-ICFOKQHNSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 238.33, ALogP 3.79, HBA 1, HBD 1, PSA 28.15, QED 0.77
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc2ncccc2c1
InChIKey: QCMDOLFGUJNNJS-LSHDLFTRSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.37, ALogP 3.12, HBA 6, HBD 0, PSA 60.89, QED 0.55
Compound (SMILES): N#Cc1ccc(/C=N/NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: OKTAMQUFWRBKGS-XQNSMLJCSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 426.5, ALogP 1.66, HBA 6, HBD 1, PSA 111.86, QED 0.53
Compound (SMILES): Brc1ccc(/C=N/Nc2ccccn2)cc1
InChIKey: XQRNYCRKOMTZFY-OQLLNIDSSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.14, ALogP 3.29, HBA 3, HBD 1, PSA 37.28, QED 0.69
Compound (SMILES): CC(/C=N/NC(=O)c1sc(N)nc1C)=C\c1ccccc1
InChIKey: XSVXUBGVODIRSI-CCLXQDPASA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.39, ALogP 2.85, HBA 5, HBD 2, PSA 80.37, QED 0.67
Compound (SMILES): COC(=O)N/N=C\c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: WBKZQBGLSLKTEC-NVNXTCNLSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.73, ALogP 2.52, HBA 5, HBD 1, PSA 68.51, QED 0.7
Compound (SMILES): CN(/N=C/C=C/c1ccccc1)C1=NS(=O)(=O)c2ccccc21
InChIKey: KHKGXAWBKTZWLA-CVUDBVLYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.39, ALogP 2.77, HBA 4, HBD 0, PSA 62.1, QED 0.64
Compound (SMILES): CN(C)/C(=N\c1ccccc1)P(=S)(N(C)C)N(C)C
InChIKey: NTSINIYDAMVBTK-BUHFOSPRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 298.4, ALogP 2.67, HBA 2, HBD 0, PSA 22.08, QED 0.48
Compound (SMILES): O=C(Cn1c(C(F)(F)F)nc2ccccc21)N/N=C/c1ccco1
InChIKey: WAFJXEVQYBJCRB-UFWORHAWSA-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 336.27, ALogP 2.8, HBA 5, HBD 1, PSA 72.42, QED 0.59
Compound (SMILES): CCn1cc(/C=N/NC(=O)COc2cccc3cccnc23)c2ccccc21
InChIKey: BUSDYEGZRWBEOU-ZMOGYAJESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 3.74, HBA 5, HBD 1, PSA 68.51, QED 0.41
Compound (SMILES): O=C(N/N=C1\CCc2ccccc21)c1ccccc1O
InChIKey: PLTOYFFUSQVNND-SAPNQHFASA-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 266.3, ALogP 2.47, HBA 3, HBD 2, PSA 61.69, QED 0.82
Compound (SMILES): CNc1c(NS(=O)(=O)c2ccc(F)cc2)c(=O)oc2ccccc12
InChIKey: WBUUHQLFTVSUPT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.36, ALogP 2.77, HBA 5, HBD 2, PSA 88.41, QED 0.71
Compound (SMILES): COCc1cc(C)nc(OCC(=O)N/N=C/c2ccco2)c1C#N
InChIKey: GSUNJPJMGBMCHR-QGMBQPNBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.33, ALogP 1.53, HBA 7, HBD 1, PSA 109.74, QED 0.61
Compound (SMILES): CO/N=C(/CNC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1
InChIKey: IKNJLNKZDJMVDY-HKWRFOASSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.75, ALogP 3.26, HBA 3, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): Cn1/c(=N/C(=O)CN2C(=O)C3CC=CCC3C2=O)sc2ccccc21
InChIKey: JBKZDICKNKVGEX-HNENSFHCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.42, ALogP 1.62, HBA 5, HBD 0, PSA 71.74, QED 0.61
Compound (SMILES): C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1cccc(F)c1
InChIKey: VRFZSYHMVHWWMH-FYJGNVAPSA-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 327.36, ALogP 2.29, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): CCC(/N=c1\cc(-c2ccc(OC)cc2)oc2ccc(C)cc12)C(=O)O
InChIKey: ONIINDPDHIFBGG-RELWKKBWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.4, ALogP 4.18, HBA 4, HBD 1, PSA 72.03, QED 0.75
Compound (SMILES): CCCCC/C=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: JUZDXRLZLLZKOB-GDNBJRDFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.32, ALogP 2.82, HBA 4, HBD 1, PSA 84.6, QED 0.34
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2o1
InChIKey: BVTHYDVGGHKZAS-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.28, ALogP 3.1, HBA 5, HBD 1, PSA 97.74, QED 0.45
Compound (SMILES): COc1ccc(COC(=O)N/N=C(\C)CC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: WESYUHJMWAZVHB-LPYMAVHISA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.84, ALogP 3.98, HBA 5, HBD 2, PSA 89.02, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccccc1/C=N\O
InChIKey: PCLYEPMGOCHOCT-XFXZXTDPSA-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 256.33, ALogP 1.53, HBA 4, HBD 1, PSA 69.97, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)NC1CCCCC1)C1CCCCC1
InChIKey: LXPCMVCSLANIPY-SFQUDFHCSA-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 265.4, ALogP 3.57, HBA 2, HBD 2, PSA 53.49, QED 0.59
Compound (SMILES): Cc1ccc(/N=C(\N(C)C)P(=O)(N(C)C)N(C)C)c(C)c1
InChIKey: MIEQYRLSWSKJEB-FOCLMDBBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.38, ALogP 3.17, HBA 2, HBD 0, PSA 39.15, QED 0.49
Compound (SMILES): COCc1cc(C)nc(N/N=C/c2ccc(Cl)c(Cl)c2)c1C#N
InChIKey: ISSQCGFLFDKWDN-DNTJNYDQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.22, ALogP 4.16, HBA 5, HBD 1, PSA 70.3, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(Cl)cc2)cc1
InChIKey: YPMKTVSMBAIMGE-BOPFTXTBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.82, ALogP 3.05, HBA 4, HBD 1, PSA 67.76, QED 0.67
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)C(=O)N2CCCCC2)cc1)Nc1ccccc1Cl
InChIKey: BTTILUKKVUPBHS-ZVHZXABRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.9, ALogP 2.82, HBA 5, HBD 2, PSA 100.1, QED 0.41
Compound (SMILES): Cc1cccc(C(=O)/N=C2\SC3CS(=O)(=O)CC3N2c2ccccc2)c1
InChIKey: VMKOEWYGSJHQAH-VXPUYCOJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.5, ALogP 2.91, HBA 4, HBD 0, PSA 66.81, QED 0.79
Compound (SMILES): C/C(=N\NC(=O)c1c(-c2ccccc2Cl)noc1C)c1cccc(NC(=O)C(C)C)c1
InChIKey: QPOGYCGYTXQWMC-VULFUBBASA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 438.92, ALogP 5.05, HBA 5, HBD 2, PSA 96.59, QED 0.42
Compound (SMILES): COc1cc(/C=N/Nc2ccc(F)cc2F)cc(OC)c1OC
InChIKey: ZEHLNJXRHJCSRX-DJKKODMXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.31, ALogP 3.44, HBA 5, HBD 1, PSA 52.08, QED 0.65
Compound (SMILES): COc1cc(/C=N/NC(=O)CCc2nnc(O)nc2O)ccc1O
InChIKey: HXKLAKKDUJHGNJ-VIZOYTHASA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.3, ALogP 0.08, HBA 9, HBD 4, PSA 150.05, QED 0.43
Compound (SMILES): Cc1ccc(N2CN=c3s/c(=C\c4cccnc4)c(=O)n3C2)cc1
InChIKey: FTAWCKWWHWODOW-SXGWCWSVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 1.5, HBA 6, HBD 0, PSA 50.49, QED 0.71
Compound (SMILES): COc1ccc(OC)c(/C=N\NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: OZXDHYDJXNTCHB-HAHDFKILSA-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 360.41, ALogP 4.13, HBA 4, HBD 1, PSA 59.92, QED 0.53
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1Cl)N1CCN(C)CC1
InChIKey: BYXHMHOBLXKXBE-NBVRZTHBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.81, ALogP 1.88, HBA 5, HBD 1, PSA 57.17, QED 0.4
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccs1
InChIKey: ITWOPFOSIWSCID-ZDLGFXPLSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 333.87, ALogP 5.36, HBA 5, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): Cc1ccc2nc(C)cc(N/N=C/c3cccnc3)c2c1
InChIKey: TVWOAVZUEMQCGP-YBFXNURJSA-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 = 6079 nM (pChEMBL 5.21999979019165)
Descriptors: MW 276.34, ALogP 3.69, HBA 4, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): COCCn1c(N/N=C(C)/C=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: QJWPWZFUCGNAMA-OCXZGDLRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.42, ALogP 1.57, HBA 8, HBD 2, PSA 106.3, QED 0.48
Compound (SMILES): O/N=C/c1ccccc1OCc1ccccc1F
InChIKey: NVNWFMDMGZSJLR-CXUHLZMHSA-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 245.25, ALogP 3.21, HBA 3, HBD 1, PSA 41.82, QED 0.51
Compound (SMILES): O=C(CC(=O)NC1CCCCC1)N/N=C/c1ccccc1F
InChIKey: HHSXSWMQSZXZPD-WOJGMQOQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 305.35, ALogP 2.11, HBA 3, HBD 2, PSA 70.56, QED 0.5
Compound (SMILES): CCCCC/C(=N\NC(=O)Nc1ccccc1)c1ccccc1
InChIKey: GXGJRWREFVKRBH-DYTRJAOYSA-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 309.41, ALogP 4.79, HBA 2, HBD 2, PSA 53.49, QED 0.43
Compound (SMILES): Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2)c1SCc1ccc(Cl)cc1
InChIKey: CXMAQFKCQADJID-OPEKNORGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.87, ALogP 5.58, HBA 6, HBD 0, PSA 56.48, QED 0.21
Compound (SMILES): CCO/C(O)=C(/C(=O)c1ccccc1)C(=N)NC(C)C
InChIKey: WAWPFBGNLDGRIN-QINSGFPZSA-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 276.34, ALogP 2.65, HBA 4, HBD 3, PSA 82.41, QED 0.25
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)NC(C)C)cc1OC
InChIKey: ZVFFIDHMEKYLRE-YDZHTSKRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 423.54, ALogP 3.76, HBA 6, HBD 2, PSA 72.7, QED 0.34
Compound (SMILES): Cc1ccc(COc2ccc(/C=N/O)cc2)cc1
InChIKey: YZTLIJZLYKZLKA-MHWRWJLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.29, ALogP 3.38, HBA 3, HBD 1, PSA 41.82, QED 0.51
Compound (SMILES): COc1ccc(CN(C(=O)CO/N=C/c2ccccc2)c2ccccc2C(=O)O)cc1
InChIKey: SUNXEBKXEOTJQU-MFKUBSTISA-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 418.45, ALogP 3.98, HBA 5, HBD 1, PSA 88.43, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CN(c3cccc(C)c3)S(C)(=O)=O)o2)cc1
InChIKey: DLNFRRJZTVZNMI-MFKUBSTISA-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 483.55, ALogP 3.35, HBA 7, HBD 1, PSA 118.28, QED 0.28
Compound (SMILES): CS/C(=N\C#N)N1CCN(c2ccccn2)CC1
InChIKey: SWMIZPSQIGXZEF-QINSGFPZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 261.35, ALogP 1.4, HBA 5, HBD 0, PSA 55.52, QED 0.43
Compound (SMILES): COc1ccc(N(CC(=O)N/N=C/c2cc3ccc(OC)cc3nc2Cl)S(=O)(=O)c2ccccc2)cc1
InChIKey: VTTDUMCTNWNECM-LQKURTRISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 539.01, ALogP 4.25, HBA 7, HBD 1, PSA 110.19, QED 0.19
Compound (SMILES): CCCc1c(C(=O)N/N=C/c2c(OC)ccc3ccccc23)nnn1-c1nonc1N
InChIKey: RCCRIDNADXMLEV-SSDVNMTOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.43, ALogP 2.11, HBA 10, HBD 2, PSA 146.34, QED 0.34
Compound (SMILES): C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(OC(F)F)cc1
InChIKey: HVIPQVMDUIGIKT-DNTJNYDQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.16, ALogP 4.83, HBA 4, HBD 1, PSA 46.51, QED 0.62
Compound (SMILES): COc1ccc2cc(/C(C)=N/NC(=O)C3CC3)ccc2c1
InChIKey: NNFRJVRGXZEQFJ-WOJGMQOQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.34, ALogP 3.1, HBA 3, HBD 1, PSA 50.69, QED 0.69
Compound (SMILES): Cc1cccn2c(=O)c(/C=N/O)c(NCc3ccccc3)nc12
InChIKey: MLUNXUOFFGWGKX-YBFXNURJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.34, ALogP 2.42, HBA 6, HBD 2, PSA 78.99, QED 0.44
Compound (SMILES): C/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1ccc(O)cc1
InChIKey: QFPDWWKCLJEEAY-KGENOOAVSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.41, ALogP 3.87, HBA 4, HBD 2, PSA 70.92, QED 0.64
Compound (SMILES): CCN(CC)c1ccc(/C=N/c2ccccc2)c(O)c1
InChIKey: NJVXPGOKQZBFPC-QGOAFFKASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.36, ALogP 3.99, HBA 3, HBD 1, PSA 35.83, QED 0.83
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OC(=O)c2ccccc2)[nH]n1
InChIKey: IUEHGLJVLDJRIE-LSHDLFTRSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.15, ALogP 4.23, HBA 5, HBD 2, PSA 96.44, QED 0.23
Compound (SMILES): Cc1cccn2c(/C=N/OCc3ccc(F)cc3)c(-c3ccc(Cl)cc3)nc12
InChIKey: GPCSHVDANKFUHN-DHRITJCHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.85, ALogP 5.65, HBA 4, HBD 0, PSA 38.89, QED 0.32