lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(-c2cccc(F)c2)c(Br)cnn1Cc1cccc2ccccc12
InChIKey: BNFJKQUMVJNVGZ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  533 nM (pChEMBL 6.2729997634887695)
Descriptors: MW 409.26, ALogP 5.01, HBA 3, HBD 0, PSA 34.89, QED 0.48
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2C)cc1OC
InChIKey: LGKGYAJUUGDQET-CMDGGOBGSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.35, ALogP 3.73, HBA 6, HBD 1, PSA 90.7, QED 0.36
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccc(O)c(Br)c2)sc(N)c1C#N
InChIKey: VUVMTYDFRBVXAN-NGYBGAFCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.24, ALogP 2.74, HBA 6, HBD 3, PSA 111.5, QED 0.56
Compound (SMILES): COCC(C)Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: DKTMRIORKQEKMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 316.79, ALogP 3.73, HBA 4, HBD 2, PSA 62.83, QED 0.7
Compound (SMILES): O=C(CNc1ccccc1)N/N=C/c1ccc2c(c1)OCCO2
InChIKey: VOOQHYHDUANLDB-YBFXNURJSA-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 311.34, ALogP 2.02, HBA 5, HBD 2, PSA 71.95, QED 0.65
Compound (SMILES): CCOC(=O)Cn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(S(N)(=O)=O)ccc21
InChIKey: RKOSPUCNUIMRCZ-ZPHPHTNESA-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 454.49, ALogP -0.51, HBA 9, HBD 1, PSA 158.2, QED 0.45
Compound (SMILES): CCC1S/C(=N/N=C/c2ccco2)N(c2ccc(F)cc2)C1=O
InChIKey: XCNZYAJNAYUKSU-MXVZNEBHSA-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 331.37, ALogP 3.67, HBA 5, HBD 0, PSA 58.17, QED 0.63
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(C(C)NC(=O)c2sc(-c3ccncc3)nc2C)c1
InChIKey: ASMBMGMEQLFISS-HPRDVNIFSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 353.45, ALogP 4.01, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ccccc3C(N)=O)n2)cc1OC
InChIKey: CZQVOIDVDAVDFW-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.42, ALogP 3.26, HBA 7, HBD 2, PSA 103.77, QED 0.52
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)cc1
InChIKey: ZYACAELJFHKENJ-CCEZHUSRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.52, ALogP 4.51, HBA 6, HBD 2, PSA 101.57, QED 0.37
Compound (SMILES): N#CC(c1c(F)c(F)c(F)c(F)c1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: OSUBINQUPFYGCK-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  1560 nM (pChEMBL 5.807000160217285)
Descriptors: MW 475.8, ALogP 5.45, HBA 4, HBD 0, PSA 58.68, QED 0.22
Compound (SMILES): NCCC(C(=O)Nc1ccc2[nH]ncc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: XYZNKCSDQRKAFR-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.25, ALogP 3.94, HBA 3, HBD 3, PSA 83.8, QED 0.64
Compound (SMILES): COc1ccc(-c2nc(N)nc(-c3cc(C)ccc3O)c2Cl)cc1
InChIKey: JKPCNFGIHMUCNW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 incubated for 1 hr by HTRF assay
Measurement: IC50 = 2.44 nM (pChEMBL 8.609999656677246)
Descriptors: MW 341.8, ALogP 4.07, HBA 5, HBD 2, PSA 81.26, QED 0.75
Compound (SMILES): Cn1ccc(C(=O)N/N=C/c2ccncc2)n1
InChIKey: GLWDVRWHOISKJK-MDWZMJQESA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 229.24, ALogP 0.58, HBA 5, HBD 1, PSA 72.17, QED 0.62
Compound (SMILES): Cc1n[nH]c2cnc(-c3cncc(OCC(N)Cc4cccc(C(F)(F)F)c4)c3)cc12
InChIKey: UMTWTCVTRDYHQQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 427.43, ALogP 4.3, HBA 5, HBD 2, PSA 89.71, QED 0.48
Compound (SMILES): CNCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: JXQALZUQMVXFAC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 465.21, ALogP 3.33, HBA 4, HBD 3, PSA 62.39, QED 0.33
Compound (SMILES): CCC/C=N/NC(=O)C1COc2ccccc2O1
InChIKey: SSRDVEFVKBLXQR-RIYZIHGNSA-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 248.28, ALogP 1.73, HBA 4, HBD 1, PSA 59.92, QED 0.65
Compound (SMILES): N#C/C(=N\Nc1cccc([N+](=O)[O-])c1)C(=O)c1ccc(Br)cc1
InChIKey: YUZBUEYGRDAFSB-XMHGGMMESA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 373.17, ALogP 3.53, HBA 6, HBD 1, PSA 108.39, QED 0.37
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1CN1CCCc2ccccc21
InChIKey: ZDHZTFVIROKMIY-WGOQTCKBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.49, ALogP 4.12, HBA 5, HBD 2, PSA 74.16, QED 0.47
Compound (SMILES): O=C(NCCCCCCNC(=O)Nc1cccnc1)Nc1cccnc1
InChIKey: ITCZKQCXYLHNFX-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 356.43, ALogP 2.98, HBA 4, HBD 4, PSA 108.04, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)[nH]n2)cc1
InChIKey: DUDQIBQEHLOWRB-WSDLNYQXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.39, ALogP 3.63, HBA 3, HBD 3, PSA 85.93, QED 0.39
Compound (SMILES): C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1ccc(NC(=O)C2CCC2)cc1
InChIKey: SCUDNXUEQFTHQA-SSDVNMTOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.87, ALogP 3.27, HBA 5, HBD 2, PSA 88.38, QED 0.61
Compound (SMILES): Clc1cc2nnc(-c3ccccc3)n2cn1
InChIKey: IIPKMOYEGNSODC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 230.66, ALogP 2.44, HBA 4, HBD 0, PSA 43.08, QED 0.6
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(-c3cccn3C)[nH]n2)cc(OC)c1OC
InChIKey: CLRPSHFQFOANBE-RGVLZGJSSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 383.41, ALogP 2.2, HBA 7, HBD 2, PSA 102.76, QED 0.48
Compound (SMILES): CCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccco1
InChIKey: NBQOXOPOPUCNGO-AFUMVMLFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.47, ALogP 4.35, HBA 8, HBD 0, PSA 91.1, QED 0.29
Compound (SMILES): CN(C)c1ccc(N)c2ccccc12
InChIKey: HLHYXKMOBCRCRR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 186.26, ALogP 2.49, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(/N=c2\ssc3c2-c2cc(C)ccc2NC3(C)C)cc1
InChIKey: KQYPBWTXROFEFP-XDOYNYLZSA-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 459.62, ALogP 4.5, HBA 7, HBD 2, PSA 87.63, QED 0.56
Compound (SMILES): N#CC(c1ccsc1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: YNLWGILUTCKLGH-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50  325 nM (pChEMBL 6.48799991607666)
Descriptors: MW 391.88, ALogP 4.82, HBA 5, HBD 0, PSA 58.68, QED 0.5
Compound (SMILES): C/C(=N/OCO/N=C(/C)c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: IESRGEOYCVWPFK-FDYZEBBJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.32, ALogP 4.1, HBA 4, HBD 0, PSA 43.18, QED 0.35
Compound (SMILES): C/C(=N\NC(=S)NC1CCCCC1)c1ccc(OC(F)F)cc1OC(F)F
InChIKey: PIXBBIBGKNAJBS-AUEPDCJTSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.43, ALogP 4.41, HBA 4, HBD 2, PSA 54.88, QED 0.3
Compound (SMILES): Cc1ccc(/C=N/Nc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1
InChIKey: DVMZDTONNOJQIA-YCPBAFNGSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.31, ALogP 5.42, HBA 4, HBD 1, PSA 50.17, QED 0.36
Compound (SMILES): Cc1cccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2Cc2ccco2)c1
InChIKey: VRRHCSORRWMLAV-BYNJWEBRSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.47, ALogP 3.52, HBA 7, HBD 0, PSA 105.66, QED 0.39
Compound (SMILES): COc1cc(-c2nc3ccccn3c2/N=C/c2cccc(OC)c2O)ccc1O
InChIKey: STGHGKZTNYRZTM-YDZHTSKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.41, ALogP 4.18, HBA 7, HBD 2, PSA 88.58, QED 0.5
Compound (SMILES): N#CC(c1ccc(F)cc1F)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: KDXFUZCOQLCPAH-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 421.83, ALogP 5.03, HBA 4, HBD 0, PSA 58.68, QED 0.46
Compound (SMILES): O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1
InChIKey: FKIZXQTYONDVEX-QQTULTPQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.46, ALogP 3.76, HBA 5, HBD 2, PSA 112.9, QED 0.63
Compound (SMILES): COc1cc(/C=N/N(c2ccccc2)c2ccccc2)ccc1O
InChIKey: KQEFTOVGCDTEQD-RCCKNPSSSA-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 318.38, ALogP 4.57, HBA 4, HBD 1, PSA 45.06, QED 0.55
Compound (SMILES): CCn1/c(=N/C(=O)c2ccco2)sc2cccc(F)c21
InChIKey: HSJJUDNCSVDULB-PEZBUJJGSA-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 290.32, ALogP 3.2, HBA 4, HBD 0, PSA 47.5, QED 0.73
Compound (SMILES): CCN(/N=C/C=C/c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1
InChIKey: VJIZYTNMHTYSBS-NRHDHWSESA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 251188.6 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 298.35, ALogP 1.6, HBA 5, HBD 1, PSA 70.46, QED 0.67
Compound (SMILES): COc1ccc(CCN(C)C(=O)CCc2ccc(Cl)c(Cl)c2)cc1OC
InChIKey: DCEAVJCLOUAHCY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK8
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.31, ALogP 4.64, HBA 3, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): Cc1n[nH]c2sc(C(=O)NCCc3ccc(Cl)cc3)cc12
InChIKey: OMKZJNFKGWJFNX-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 319.82, ALogP 3.56, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CN(C)/C=N/C(=S)Nc1ccc(Cl)cc1Cl
InChIKey: UYENJAXHESREGH-AWNIVKPZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 276.19, ALogP 3.28, HBA 1, HBD 1, PSA 27.63, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(Br)cc3[N+](=O)[O-])o2)o1
InChIKey: OAQALWDNNXVYDU-DJKKODMXSA-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 418.2, ALogP 4.28, HBA 6, HBD 1, PSA 110.88, QED 0.38
Compound (SMILES): NC1CCCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1
InChIKey: PLHUMPJXRHMFFR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.83, ALogP 3.36, HBA 5, HBD 3, PSA 92.51, QED 0.63
Compound (SMILES): OCCNc1cc2cc(-c3ccncc3)ccc2cn1
InChIKey: IIRXSFAOXPAZJZ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 265.32, ALogP 2.7, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1cc2ccccc2cc1O
InChIKey: LVOVRLMOYZZYDY-YBFXNURJSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.31, ALogP 2.7, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): Cc1cc(C)c2c(c1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)C2=O
InChIKey: YLTIMTDAACDJAV-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Inhibitors of Apaf-1 in a Fluorescent assay - set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 334.2, ALogP 4.34, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): Cn1cc(C(=O)N/N=C/c2cc(Br)cs2)c2ccccc21
InChIKey: BDQNAKXWAJQBRR-REZTVBANSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 42860 nM (pChEMBL 4.369999885559082)
Descriptors: MW 362.25, ALogP 3.77, HBA 4, HBD 1, PSA 46.39, QED 0.56
Compound (SMILES): CCCC(=O)Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: CRKQBJZCCHKEGI-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.78, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnn3c(C(N)=O)cc(-c4ccccc4)nc23)c1
InChIKey: NJHUNGSSNYHTPU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 392.44, ALogP 2.57, HBA 6, HBD 1, PSA 107.42, QED 0.57
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cccc(C(F)(F)F)c3)cc2F)C1
InChIKey: NKQKSPQAKIHFMF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 383.34, ALogP 3.94, HBA 3, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): CC(=N)C1=C(O)C2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12
InChIKey: SJYCIBPVJJQRSA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 343.34, ALogP 2.58, HBA 7, HBD 4, PSA 127.91, QED 0.48
Compound (SMILES): COc1cccc(-c2cc(N3CCN(C(=O)c4ccoc4)CC3)n3nc(-c4cccc(Cl)c4)cc3n2)c1
InChIKey: YKIPCRAQHJHAKU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  2890 nM (pChEMBL 5.539000034332275)
Descriptors: MW 513.99, ALogP 5.28, HBA 7, HBD 0, PSA 76.11, QED 0.32
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)N/N=C/c3ccc4c(c3)OCO4)sc2c1
InChIKey: SMDIQTDXDQNQEP-DNTJNYDQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.83, ALogP 4.06, HBA 6, HBD 1, PSA 69.15, QED 0.54
Compound (SMILES): CN1CCN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)CC1
InChIKey: PDNZQQNYZWNULD-WOJGMQOQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.79, ALogP 3.09, HBA 6, HBD 0, PSA 75.12, QED 0.48
Compound (SMILES): C/C(=N\Nc1ncnc2sc(C)c(C)c12)c1ccccn1
InChIKey: QQAPYCCTKYLXHU-VXLYETTFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.39, ALogP 3.54, HBA 6, HBD 1, PSA 63.06, QED 0.59
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3ccc4c(c3)OCO4)cc2)c1
InChIKey: SNOUXCJVDOUZTH-ZMOGYAJESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.42, ALogP 3.74, HBA 5, HBD 2, PSA 89.02, QED 0.5
Compound (SMILES): CCC(C(=O)Nc1nnc(SCCOC)s1)c1ccccc1
InChIKey: QNMDFIVSHZBYKB-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 337.47, ALogP 3.41, HBA 6, HBD 1, PSA 64.11, QED 0.45
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: REXMZSQADVETQQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 346.22, ALogP 4.55, HBA 2, HBD 2, PSA 57.25, QED 0.53
Compound (SMILES): O=C(NC(CO)Cc1ccccc1)c1ccc(-c2ccncc2)cc1
InChIKey: YVKVSKQNYIHXPX-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.4, ALogP 3.08, HBA 3, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): CC(C)(O)c1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4n3CCC4)nn12
InChIKey: UEJXQVWENDKSJQ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.4, ALogP 3.11, HBA 7, HBD 1, PSA 81.13, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C2/C=C(C3C(=O)CC(C)(C)CC3=O)C(=O)c3ccccc32)cc1
InChIKey: UZDYRCLWJQOHSM-QOMWVZHYSA-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 449.53, ALogP 3.87, HBA 5, HBD 0, PSA 97.71, QED 0.66
Compound (SMILES): Nc1ncnc2scc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: PTVPBWWDGZSEAF-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.42, ALogP 5.74, HBA 5, HBD 3, PSA 92.93, QED 0.35
Compound (SMILES): COc1ccccc1/N=C/C=C1OC(C)(C)C(C)(C)O1.F[B-](F)(F)F.[H+]
InChIKey: CVKYQAWJZKNKQA-SJDTYFKWSA-O
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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 275.35, ALogP 3.84, HBA 4, HBD 0, PSA 40.05, QED 0.79
Compound (SMILES): COc1cccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c1O
InChIKey: BIRYQOWPDFSTTB-CGOBSMCZSA-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 345.71, ALogP 3.91, HBA 5, HBD 2, PSA 66.74, QED 0.65
Compound (SMILES): NC(=O)c1sc2c(Br)ccc(Cl)c2c1N
InChIKey: PAIFYAZSILXLBO-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.58, ALogP 3, HBA 3, HBD 2, PSA 69.11, QED 0.85
Compound (SMILES): CCO/N=C(/c1nonc1N)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VHSVOSBPTYGKBE-CYVLTUHYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.36, ALogP 1.08, HBA 9, HBD 1, PSA 136.15, QED 0.36
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/c2ccc(O)cc2)=C1O
InChIKey: XZNYIBDRNJIFES-SSDVNMTOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.37, ALogP 4.34, HBA 6, HBD 2, PSA 92.26, QED 0.52
Compound (SMILES): Cc1cccc(N(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)S(C)(=O)=O)c1C
InChIKey: CFYVMBDCLREPPR-KEBDBYFISA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 438.89, ALogP 2.78, HBA 6, HBD 1, PSA 121.98, QED 0.4
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2[nH]nc3c2CCc2ccccc2-3)c1
InChIKey: MYICZGNPQNELPQ-CIAFOILYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.39, ALogP 2.95, HBA 4, HBD 2, PSA 79.37, QED 0.56
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2cccs2)/c(=N/c2ccc(F)cc2)s1
InChIKey: JSSZULGYNPPYIN-ZPHPHTNESA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 376.43, ALogP 3.18, HBA 7, HBD 0, PSA 60.66, QED 0.66
Compound (SMILES): Cc1cc(C)cc(-n2c(C)cc(/C=N/NC(=O)c3cccc([N+](=O)[O-])c3C)c2C)c1
InChIKey: ZWZQNFFYVLOCKE-ZMOGYAJESA-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 404.47, ALogP 4.69, HBA 5, HBD 1, PSA 89.53, QED 0.38
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2cccc(OCC(=O)NCCO)c2)n1
InChIKey: LAFJLZWDOZQPGO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 514.58, ALogP 3.63, HBA 7, HBD 3, PSA 122.55, QED 0.23
Compound (SMILES): COc1c(Br)cc(Br)cc1/C=N/NC(=O)c1cccnc1
InChIKey: OFBDMSDYSSBPIG-QGMBQPNBSA-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 413.07, ALogP 3.38, HBA 4, HBD 1, PSA 63.58, QED 0.62
Compound (SMILES): CNC(=S)N/N=C(\C)c1ccc(Cl)c(Cl)c1
InChIKey: DXRCBRDEXSOCGK-MKMNVTDBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.19, ALogP 2.81, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): O=C(COc1ccccc1-c1ccccc1)N/N=C/c1ccc2ccccc2c1
InChIKey: BVDYKXYPNZACHG-YZSQISJMSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 380.45, ALogP 5.04, HBA 3, HBD 1, PSA 50.69, QED 0.38
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccncc2)cc1
InChIKey: HHMMTQDSWWHWCL-OQLLNIDSSA-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 241.25, ALogP 2.23, HBA 4, HBD 2, PSA 74.58, QED 0.64
Compound (SMILES): COC(=O)C(C)(N)Cc1c[nH]c2ccccc12
InChIKey: RCUNGDZWHFRBBP-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.28, ALogP 1.6, HBA 3, HBD 2, PSA 68.11, QED 0.79
Compound (SMILES): COc1cc(Nc2ncc(C(F)(F)F)c(N)n2)cc(OC)c1OC
InChIKey: YQWYJLZXGVWBRR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.29, ALogP 2.85, HBA 7, HBD 2, PSA 91.52, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccccc1F
InChIKey: GFAVMCPSQILRPK-ZHACJKMWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 10.58 nM (pChEMBL 7.980000019073486)
Descriptors: MW 241.26, ALogP 3.48, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(COc1nsnc1N1CCOCC1)N/N=C/c1ccccc1O
InChIKey: BKJDYWYOGUGVSR-CXUHLZMHSA-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 363.4, ALogP 0.61, HBA 9, HBD 2, PSA 109.17, QED 0.57
Compound (SMILES): C/C(=N\NC(=S)NCc1ccccc1)c1ccco1
InChIKey: GHEXCJVKXGPWFH-LFIBNONCSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 273.36, ALogP 2.67, HBA 3, HBD 2, PSA 49.56, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2ccc(OCCC(N)=O)cc2)n1
InChIKey: WKGPOKDJNBFTIF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 484.56, ALogP 4.4, HBA 6, HBD 2, PSA 116.31, QED 0.28
Compound (SMILES): OCCc1ccc(Nc2ncnc3[nH]cc(-c4ccccc4)c23)cc1
InChIKey: HBTOBTBGMLJADD-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 330.39, ALogP 3.9, HBA 4, HBD 3, PSA 73.83, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1ccc2c(c1)OCCO2
InChIKey: PHMLBQFRUYRQSN-UFWORHAWSA-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 360.75, ALogP 2.6, HBA 6, HBD 1, PSA 78.38, QED 0.67
Compound (SMILES): COc1cc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)ccc1O
InChIKey: OOTKKJMTOPHJRM-RGVLZGJSSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 432.53, ALogP 3.22, HBA 8, HBD 2, PSA 104.12, QED 0.44
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CCN2CCN(C3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)CC2)=C(O)C1
InChIKey: OIGWNJHBPGIJOX-RWPZCVJISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 521.45, ALogP 3.51, HBA 7, HBD 1, PSA 93.52, QED 0.46
Compound (SMILES): CCNc1nc(NCC)nc(N/N=C/c2ccc(N(C)C)cc2)n1
InChIKey: DAXNQXUJJPOCCF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.42, ALogP 2.25, HBA 8, HBD 3, PSA 90.36, QED 0.51
Compound (SMILES): Cc1c(/C=N\NC(=O)c2cc3ccccc3o2)c2ccccc2n1C
InChIKey: WRYXRSROJWQAAR-MTJSOVHGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.38, ALogP 4, HBA 4, HBD 1, PSA 59.53, QED 0.46
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCCN(C)S(C)(=O)=O)c3)cc12
InChIKey: ONSQVIFJAFIKFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 360.44, ALogP 2.2, HBA 5, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1ccc(Cl)cc1
InChIKey: AQQWWOMMPDCTLW-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.81, ALogP 5.14, HBA 2, HBD 2, PSA 57.78, QED 0.54
Compound (SMILES): O=c1nc(-c2ccccc2)cc(-c2ccncc2)[nH]1
InChIKey: KXJMKXWYKDYCSV-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 249.27, ALogP 2.5, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): Cc1ccc(/C=N/Nc2ccccn2)s1
InChIKey: FIUOGEOQFLPJCI-MDWZMJQESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 217.3, ALogP 2.9, HBA 4, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): COCCNC(=S)N/N=C(\C)c1ccccc1F
InChIKey: SAIDCCDHESRFEW-OQLLNIDSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.35, ALogP 1.66, HBA 3, HBD 2, PSA 45.65, QED 0.37
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc(Cl)c2N)c1O
InChIKey: LWVGPJZEDBOXHD-YAXRCOADSA-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  3648 nM (pChEMBL 5.438000202178955)
Descriptors: MW 293.71, ALogP 1.87, HBA 7, HBD 3, PSA 105.65, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1C(=O)N/N=C/c1ccc(F)cc1)c1ccccc1Br
InChIKey: STNZKWZLJQOCIW-ZMOGYAJESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.27, ALogP 4.6, HBA 3, HBD 2, PSA 70.56, QED 0.45
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2cnc3ccccc3c2)cc1
InChIKey: GCGOWNLWEBLUMU-CIAFOILYSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 318.38, ALogP 3.06, HBA 4, HBD 1, PSA 57.59, QED 0.59
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCOCC3)o2)S/C(=N\c2ccccc2)N1CCc1c[nH]c2ccccc12
InChIKey: FTOJURKURBDWJH-HVDWSURWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 498.61, ALogP 5.44, HBA 6, HBD 1, PSA 74.07, QED 0.36
Compound (SMILES): Cc1nc(C/C(=N\N)c2ccc(O)cc2O)cs1
InChIKey: PRGRKURERCNWTD-RVDMUPIBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 263.32, ALogP 1.77, HBA 6, HBD 3, PSA 91.73, QED 0.45
Compound (SMILES): CCOC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(S(N)(=O)=O)ccc21
InChIKey: DNYNDPXCRGTHLE-QOCHGBHMSA-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 476.56, ALogP 2.26, HBA 9, HBD 1, PSA 133.71, QED 0.44
Compound (SMILES): Oc1cccc(/C=N/c2cccc3ccccc23)c1O
InChIKey: HRPKSSCVMZGDAD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.3, ALogP 4, HBA 3, HBD 2, PSA 52.82, QED 0.54
Compound (SMILES): c1ccc(-c2c[nH]c3ncnc(N4CCCCC4)c23)cc1
InChIKey: PRRYQINUAIQTFJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 278.36, ALogP 3.62, HBA 3, HBD 1, PSA 44.81, QED 0.78