lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CCC(=O)C(C)(C)O
InChIKey: YSRYKTUWDVLRLA-JLHYYAGUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 330.38, ALogP 3.24, HBA 5, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): C/C(=N\NC(=O)COc1cccc(C)c1)c1ccc2ccccc2c1O
InChIKey: CZNFBNLLXCUNRS-PXLXIMEGSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.4, ALogP 3.77, HBA 4, HBD 2, PSA 70.92, QED 0.54
Compound (SMILES): Cn1ccnc1Sc1ccc(/C=N/NC(=O)c2ccccc2[N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: YIYRDMKDZUOZFG-RGVLZGJSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.41, ALogP 3.15, HBA 9, HBD 1, PSA 145.56, QED 0.35
Compound (SMILES): Fc1ccc(/C=N/NC(=S)NCCc2ccccc2)cc1F
InChIKey: IWPSAYWTXWFNIA-RGVLZGJSSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 319.38, ALogP 3.01, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)c1ccoc1C)c1cccc2ccccc12
InChIKey: UCHALWHCSSEORO-XDHOZWIPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.34, ALogP 3.9, HBA 3, HBD 1, PSA 54.6, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C/C(C)=N/NC(N)=S)cc1
InChIKey: PMTYTKMEXDIAES-CAOOACKPSA-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 307.38, ALogP 1.18, HBA 4, HBD 4, PSA 108.61, QED 0.37
Compound (SMILES): CC1c2cccn2CCN1Cc1nc2scc(-c3ccco3)c2c(=O)[nH]1
InChIKey: TUGJFHRKCAMPIL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 366.45, ALogP 3.62, HBA 6, HBD 1, PSA 67.06, QED 0.6
Compound (SMILES): CC/N=c1\scc(-c2ccc(F)cc2)n1/N=C/c1ccccn1
InChIKey: UJJBDPNIXIBLCW-KVPOIBJCSA-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 326.4, ALogP 3.55, HBA 5, HBD 0, PSA 42.54, QED 0.68
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1F)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: YVZFTTIORUDPKQ-ZMOGYAJESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.44, ALogP 5.19, HBA 4, HBD 2, PSA 53.49, QED 0.38
Compound (SMILES): N#Cc1ccccc1/C=N/Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1
InChIKey: DDYZKPVBNJSCGY-AFUMVMLFSA-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 428.29, ALogP 5.38, HBA 5, HBD 1, PSA 73.96, QED 0.35
Compound (SMILES): C(=N/N=C(/Nc1ccccc1)c1ccccn1)\c1ccccn1
InChIKey: UADSTFVNKMVGDE-KGENOOAVSA-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 301.35, ALogP 3.37, HBA 4, HBD 1, PSA 62.53, QED 0.46
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N/N=C/C=C/c1ccco1
InChIKey: BISMLCYVWXHSBN-HGBXGJOCSA-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 298.34, ALogP 3.09, HBA 4, HBD 1, PSA 63.83, QED 0.66
Compound (SMILES): CN(C)c1cc(-c2ccncc2)cc2[nH]nc(N)c12
InChIKey: QRCXMLQLNQMAFC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK9
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 253.31, ALogP 2.27, HBA 4, HBD 2, PSA 70.83, QED 0.73
Compound (SMILES): CC(C)(C)Nc1c([N+](=O)[O-])c(=O)sc2ccccc12
InChIKey: JQPWOBXIQLKLFG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 278.33, ALogP 3.38, HBA 5, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2ccc(C)o2)c([N+](=O)[O-])c1
InChIKey: OFBXKKLTZPQZKJ-PXNMLYILSA-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 317.3, ALogP 2.33, HBA 6, HBD 1, PSA 106.97, QED 0.5
Compound (SMILES): N#CC(c1ccccc1)c1c(S)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: DRKXVIHFRGPNDY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 6. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 383.48, ALogP 4.39, HBA 5, HBD 1, PSA 58.68, QED 0.53
Compound (SMILES): Cc1cnn(Cc2cccc3ccccc23)c(=O)c1C(C#N)c1ccccc1
InChIKey: AKTKLRCQGSCAIO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  6590 nM (pChEMBL 5.181000232696533)
Descriptors: MW 365.44, ALogP 4.41, HBA 4, HBD 0, PSA 58.68, QED 0.54
Compound (SMILES): NC(=O)c1sc2ccc(Cl)c(Cl)c2c1NC(=O)c1ccc(Cl)cc1
InChIKey: YKJSWMAVAKRUAN-UHFFFAOYSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.69, ALogP 5.21, HBA 3, HBD 2, PSA 72.19, QED 0.63
Compound (SMILES): COc1cc(C=C2SC(=O)NC2=O)ccc1O
InChIKey: KAICHBSRWFIESE-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 251.26, ALogP 1.72, HBA 5, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): CC/N=C1\C(=O)N(C)c2cccc3c(O)c4ccccc4c1c23
InChIKey: MXWNAKAKRLXDQK-JZJYNLBNSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.35, ALogP 3.48, HBA 3, HBD 1, PSA 52.9, QED 0.7
Compound (SMILES): CCOP(=O)(OCC)/C(C#N)=C/c1ccoc1
InChIKey: DRQVRDMZTZWQJR-YRNVUSSQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 255.21, ALogP 3.41, HBA 5, HBD 0, PSA 72.46, QED 0.57
Compound (SMILES): Cc1cc(C(F)(F)F)n(-c2nc(C(=O)N/N=C/c3ccc(F)cc3)cs2)n1
InChIKey: HOWDRTWSAVCJSF-QPSGOUHRSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.36, ALogP 3.56, HBA 6, HBD 1, PSA 72.17, QED 0.42
Compound (SMILES): O=C(NC(CO)c1cc(Cl)cc(Cl)c1)c1ccc(-c2ccncc2)cc1
InChIKey: HXDDWVMJYDULAZ-UHFFFAOYSA-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 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.27, ALogP 4.52, HBA 3, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2CC2CCCO2)c1
InChIKey: LMEUCXRVNCWPIJ-IZHYLOQSSA-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 514.63, ALogP 3.21, HBA 8, HBD 1, PSA 102.23, QED 0.54
Compound (SMILES): CCOc1cc(/C=N/O)cc(Br)c1OCc1ccc(Cl)cc1
InChIKey: KDTYLDXGROQMAF-DJKKODMXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.66, ALogP 4.89, HBA 4, HBD 1, PSA 51.05, QED 0.44
Compound (SMILES): COCCCn1c(=O)/c(=C\c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)NC(C)C
InChIKey: PDAUUVQRNKIDAM-PDJZJWKYSA-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 451.5, ALogP 1.58, HBA 7, HBD 1, PSA 93.35, QED 0.58
Compound (SMILES): CCCC(=O)c1ccc(NCc2c[nH]nc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: NTMHUKHTTYWAIC-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.41, ALogP 5.69, HBA 3, HBD 2, PSA 57.78, QED 0.51
Compound (SMILES): O=C(NCCCCCCNC(=O)NCc1cccnc1)NCc1cccnc1
InChIKey: MHRZYVYAAMLZJC-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 384.48, ALogP 2.34, HBA 4, HBD 4, PSA 108.04, QED 0.45
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(-c2ccccc2)[nH]n1
InChIKey: FTURORQJMPESRY-CIAFOILYSA-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 343.39, ALogP 3.63, HBA 3, HBD 3, PSA 85.93, QED 0.39
Compound (SMILES): CCCCn1c(/N=C/c2ccc(N(C)C)cc2)nc2ccccc21
InChIKey: UFDMBGHPPFXBAX-RCCKNPSSSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.44, ALogP 4.65, HBA 4, HBD 0, PSA 33.42, QED 0.62
Compound (SMILES): COc1cc(/C=N/NC2=NC(=O)C(Cc3ccc(F)cc3)S2)ccc1O
InChIKey: LMPXOCAGHMWLDY-KEBDBYFISA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 373.41, ALogP 2.7, HBA 6, HBD 2, PSA 83.28, QED 0.62
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)cnc2[nH]1
InChIKey: PPCNMZPSQZFFGM-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 211.22, ALogP 1.92, HBA 2, HBD 2, PSA 61.54, QED 0.65
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1[nH]nc2c1CCC2
InChIKey: SDPIVLIBDDEFHL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 275.74, ALogP 2.73, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3o2)cc1
InChIKey: JGXZAVWULGIUIY-VCHYOVAHSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 325.39, ALogP 3.38, HBA 5, HBD 1, PSA 67.49, QED 0.44
Compound (SMILES): Cc1ccc(C2(c3ccc(C)cc3)CC2C(=O)Nc2ccncc2)cc1
InChIKey: MISGYSWXLAXQAX-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRPK1
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.44, ALogP 4.64, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccco2)cc1
InChIKey: MWOHRBNTGZUVSL-FYJGNVAPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.37, ALogP 3.3, HBA 5, HBD 2, PSA 92.93, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)NC12CC3CC(CC(C3)C1)C2
InChIKey: IBZLZZUIXRWWSB-VXLYETTFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 2.7, HBA 4, HBD 4, PSA 93.95, QED 0.39
Compound (SMILES): COc1cccc(C(C)NC(=O)c2cnc(-c3ccncc3)nc2)c1
InChIKey: AOFGEEDOUASHKV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 334.38, ALogP 3.04, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): C/C(=N\NC(=S)Nc1c(C)cccc1C)c1cc2ccccc2o1
InChIKey: AWVGGFGCXCBJSN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.45, ALogP 4.76, HBA 3, HBD 2, PSA 49.56, QED 0.41
Compound (SMILES): CCc1nc2c(c3cc(OC)c(OC)cc13)C(=O)NC2=O
InChIKey: ULVWJFBHQIXEPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.29, ALogP 1.7, HBA 5, HBD 1, PSA 77.52, QED 0.87
Compound (SMILES): COc1cc2c(c3oc(=O)c4c(c13)CCC4)C=CC(C)(C)O2
InChIKey: UZLIZAPGUMUSEK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 298.34, ALogP 3.47, HBA 4, HBD 0, PSA 48.67, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]
InChIKey: NFCRBQADEGXVDL-UHFFFAOYSA-M
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): COC(=O)c1csc2ccc(=O)[nH]c12
InChIKey: DMQKMONSEGVAJM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 209.23, ALogP 1.38, HBA 4, HBD 1, PSA 59.16, QED 0.72
Compound (SMILES): CCCCCC/C=N/Nc1nnc(Cc2ccc(OC)c(OC)c2)c(O)n1
InChIKey: RDPQHTPOJFCVIK-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 373.46, ALogP 3.55, HBA 8, HBD 2, PSA 101.75, QED 0.35
Compound (SMILES): CSc1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1
InChIKey: OMFCAHNZXJTJSI-MHWRWJLKSA-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 286.36, ALogP 3.55, HBA 4, HBD 2, PSA 61.69, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(C(=O)N/N=C/c2ccccc2O)n(-c2ccccc2)n1
InChIKey: AONUIEAVNIKLDQ-HYARGMPZSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.43, ALogP 3.64, HBA 5, HBD 2, PSA 79.51, QED 0.55
Compound (SMILES): C/C(=N\NC(=O)C(=O)Nc1ccc(C)c(Cl)c1)c1ccncc1
InChIKey: XTLZLSQUNGZDGM-RGVLZGJSSA-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 330.78, ALogP 2.52, HBA 4, HBD 2, PSA 83.45, QED 0.52
Compound (SMILES): C/C(=N\Nc1nc(C)c(C)s1)c1ccc([N+](=O)[O-])cc1
InChIKey: DVOGJPWCPGSLQT-OQLLNIDSSA-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 290.35, ALogP 3.5, HBA 6, HBD 1, PSA 80.42, QED 0.53
Compound (SMILES): CCOC(=O)C1=c2/c(=C/c3ccncc3)c(N)c(C(=O)OC)n2C(=O)C(c2ccncc2)S1
InChIKey: GYUHGEFKSQBCRA-NTCAYCPXSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 464.5, ALogP 1.28, HBA 10, HBD 1, PSA 126.4, QED 0.56
Compound (SMILES): C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1ccccc1
InChIKey: CAIOAFRWOLEVOM-PXLXIMEGSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 302.38, ALogP 4.29, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): Cc1oc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIKey: KACVTGKCOLBAOJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.38, ALogP 5.58, HBA 5, HBD 3, PSA 106.07, QED 0.36
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3ccoc3)c3ccccc3n2)cc1
InChIKey: DOWGGTJSETZSPF-YDZHTSKRSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.4, ALogP 4.57, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): CCN(C(=O)CO/N=C/c1ccc(OC)cc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: VZXGLUNPCXMDDW-LGJNPRDNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 316.91 nM (pChEMBL 6.5)
Descriptors: MW 481.51, ALogP 1.59, HBA 9, HBD 2, PSA 141.24, QED 0.33
Compound (SMILES): NC(=O)c1ccccc1/N=C/c1ccccc1
InChIKey: WTYSPZVEJRBEAA-MHWRWJLKSA-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 224.26, ALogP 2.54, HBA 2, HBD 1, PSA 55.45, QED 0.8
Compound (SMILES): N=C(N)Cc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: QTXMRICJLRRAOW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 250.31, ALogP 2.71, HBA 2, HBD 3, PSA 78.55, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc3ccc(N4CCCCC4)nn23)c1
InChIKey: JEYOQYMSSQZLJL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.34, ALogP 2.69, HBA 7, HBD 0, PSA 89.46, QED 0.54
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1cccc(F)c1
InChIKey: SBFPHSVZEXSHTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 412.43, ALogP 4.26, HBA 5, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccccc3F)C(=O)c3ccccc32)cc1
InChIKey: LWAKZCIYRXJCJV-LHLOQNFPSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Counterscreen (PP1 inhibitors in singlate))]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 450.45, ALogP 3.89, HBA 5, HBD 2, PSA 112.9, QED 0.61
Compound (SMILES): N/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: CNQUYUITIVYHLE-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 25570 nM (pChEMBL 4.590000152587891)
Descriptors: MW 435.79, ALogP 5.02, HBA 5, HBD 1, PSA 86.8, QED 0.26
Compound (SMILES): CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21
InChIKey: HMBDNAGIIDHKKM-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.54, ALogP 4.39, HBA 8, HBD 1, PSA 95.28, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: UGOFNVAWWWTSKR-FNTCUZDCSA-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 375.38, ALogP 4.11, HBA 5, HBD 1, PSA 97.74, QED 0.4
Compound (SMILES): O=c1cc(-c2ccncc2)nc(NCc2cc(F)cc(F)c2)[nH]1
InChIKey: HZGYSSZTTMUCJE-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 314.3, ALogP 2.72, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2O)sc2c1CCCCC2
InChIKey: KXIQFZGBSQNPCA-WSDLNYQXSA-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 429.5, ALogP 2.99, HBA 7, HBD 3, PSA 117.09, QED 0.22
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2ccc(OCCC(=O)O)cc2)n1
InChIKey: XBDMVBZCUOVOQX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 485.54, ALogP 5, HBA 6, HBD 2, PSA 110.52, QED 0.27
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(Oc3ccccc3)cc2)cc1)N1CCOCC1
InChIKey: UZJVYSZIBSDHCV-XIEYBQDHSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.61, ALogP 3.82, HBA 6, HBD 2, PSA 92.26, QED 0.29
Compound (SMILES): COc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)c(OC)c1
InChIKey: QUZYEJUYJAWLOF-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.35, ALogP 2.05, HBA 7, HBD 2, PSA 89.55, QED 0.64
Compound (SMILES): Fc1cccc(CNc2ncnc3[nH]cnc23)c1
InChIKey: YCDLTWDQNHQKPG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 243.25, ALogP 2.1, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)Nc2ccccc2)cc1
InChIKey: QZDQIDWYIFEOFP-XMHGGMMESA-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 310.4, ALogP 3.69, HBA 3, HBD 2, PSA 56.73, QED 0.63
Compound (SMILES): Cn1cc(/C=N/n2cnc3scc(-c4ccccc4)c3c2=O)c2ccccc21
InChIKey: UTIFKYHFPMYVDS-BHGWPJFGSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.46, ALogP 4.5, HBA 6, HBD 0, PSA 52.18, QED 0.43
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1C
InChIKey: VQVNQUVGIDYCOK-UQQQWYQISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.53, ALogP 3.78, HBA 6, HBD 1, PSA 105.14, QED 0.66
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: SSYRQEZOOHPBDK-ZVHZXABRSA-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 412.41, ALogP 4.28, HBA 6, HBD 2, PSA 117.72, QED 0.29
Compound (SMILES): N/C(Cc1ccc(Cl)cc1)=N\OC(=O)COc1ccccc1Cl
InChIKey: AXIXRPKACAXTLS-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 27140 nM (pChEMBL 4.570000171661377)
Descriptors: MW 353.21, ALogP 3.43, HBA 4, HBD 1, PSA 73.91, QED 0.37
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2cc(C(F)(F)F)ccc12
InChIKey: UWQBVYXTLXNIOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.27, ALogP 3.69, HBA 4, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2csc(N/N=C/c3ccc(O)cc3)n2)cc1
InChIKey: GZNPUNBLLSKMIS-YBFXNURJSA-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 402.5, ALogP 3.21, HBA 7, HBD 2, PSA 94.89, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2ccccc2)c(F)c1
InChIKey: YSUXHUABPAFZBB-OQLLNIDSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 259.24, ALogP 3.18, HBA 4, HBD 1, PSA 67.53, QED 0.52
Compound (SMILES): CCOC(=O)/C(C#N)=N/Nc1cc(OC)ccc1OC
InChIKey: FGNCSJNQEIJAKF-LFIBNONCSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.28, ALogP 1.56, HBA 7, HBD 1, PSA 92.94, QED 0.48
Compound (SMILES): COCCN(CCOC)c1nc(OC)cc(-c2c[nH]c3ncccc23)n1
InChIKey: SLDRUGJVYGLHPM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK7
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.41, ALogP 2.13, HBA 7, HBD 1, PSA 85.39, QED 0.63
Compound (SMILES): COc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)/C=C/c1ccccc1
InChIKey: JQMZJYVOJMBTLY-SMVGYKGESA-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 416.28, ALogP 2.74, HBA 4, HBD 2, PSA 79.79, QED 0.41
Compound (SMILES): CCc1cccc2c1n(CC)c(=N)n2CC(=O)c1ccc(Br)cc1
InChIKey: GTTVKNOBAKSFOI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.29, ALogP 4.15, HBA 4, HBD 1, PSA 50.78, QED 0.66
Compound (SMILES): COCCNC(=S)N/N=C(\C)c1ccc(Cl)c(Cl)c1Cl
InChIKey: IUHHPRPBHKHHQJ-REZTVBANSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.69, ALogP 3.48, HBA 3, HBD 2, PSA 45.65, QED 0.28
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)c1cc2c(s1)-c1ccccc1CC2
InChIKey: DMVZMSOAKWAAIL-WSDLNYQXSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.87, ALogP 4.93, HBA 3, HBD 1, PSA 41.46, QED 0.52
Compound (SMILES): Cc1ccc(-c2nc(/C=N/c3ccc(O)cc3)c(O)o2)cc1
InChIKey: ORCVKYMYEWELEN-VCHYOVAHSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 294.31, ALogP 3.81, HBA 5, HBD 2, PSA 78.85, QED 0.72
Compound (SMILES): O=c1/c(=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)sc2nc3ccccc3n12
InChIKey: AUGLTWDBBOMCGG-AWNIVKPZSA-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 384.33, ALogP 1.98, HBA 9, HBD 1, PSA 140.88, QED 0.42
Compound (SMILES): Cc1cccc(NCC(=O)N/N=C\c2c[nH]c3ccccc23)c1
InChIKey: YLOLBBPMZQHOFW-NHDPSOOVSA-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 306.37, ALogP 3.04, HBA 3, HBD 3, PSA 69.28, QED 0.5
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: KYCXKIJFPCVASP-YBFXNURJSA-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 351.32, ALogP 4, HBA 6, HBD 2, PSA 117.97, QED 0.39
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CSc2cc(C)nc3c(OC)cccc23)c1
InChIKey: GGCRKMQLXAUCJH-FSJBWODESA-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 425.51, ALogP 3.81, HBA 7, HBD 1, PSA 82.04, QED 0.34
Compound (SMILES): CCOc1cc(C(=O)N/N=C/C(Br)=C/c2ccccc2)cc(OCC)c1OCC
InChIKey: TTYYBSFVVRPJHE-BETUUBAFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.36, ALogP 5.03, HBA 5, HBD 1, PSA 69.15, QED 0.4
Compound (SMILES): CCOc1cc(C(=O)N/N=C/C2CC=CCC2)cc(OCC)c1OCC
InChIKey: DFBYNJYNYSHIIE-KGENOOAVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.45, ALogP 3.95, HBA 5, HBD 1, PSA 69.15, QED 0.41
Compound (SMILES): CC(=O)N(/N=C/c1ccc(C)cc1)c1nc(CCl)cs1
InChIKey: KJVCNCNVFPNTPB-LZYBPNLTSA-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 307.81, ALogP 3.58, HBA 4, HBD 0, PSA 45.56, QED 0.49
Compound (SMILES): C/C(=N\NC(N)=S)C12CC3CC(CC(C3)C1)C2
InChIKey: KJYYVKYSBVQXBM-OVCLIPMQSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 251.4, ALogP 2.41, HBA 2, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccc(NC(=O)c2ccccc2Br)cc1
InChIKey: YJZNEIPVEUICFN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 452.31, ALogP 4.47, HBA 4, HBD 2, PSA 79.79, QED 0.43
Compound (SMILES): COc1ccc(/C=N\NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Cn1nc(C)cc1C
InChIKey: TXOLTAWOEMUYSV-DICXZTSXSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 448.57, ALogP 4.38, HBA 6, HBD 1, PSA 77.74, QED 0.41
Compound (SMILES): CCCCN1CCN(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cn2)CC1
InChIKey: AAPAMFMKNPBKSU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.48, ALogP 2.65, HBA 5, HBD 2, PSA 91.14, QED 0.69
Compound (SMILES): CC(C)(O)c1c(-c2ccccc2)n[nH]c(=O)c1N
InChIKey: XXOUSVFPQDXXCM-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 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 245.28, ALogP 1.25, HBA 4, HBD 3, PSA 92, QED 0.74
Compound (SMILES): C/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1
InChIKey: UNEUVJKBKMVWKT-ASFOJOQISA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 315.35, ALogP 2.63, HBA 7, HBD 2, PSA 83.25, QED 0.58
Compound (SMILES): CC(=O)CC1OC(O)=C(Br)/C1=N/Cc1ccccc1
InChIKey: SBNJLCBBGREMIN-DTQAZKPQSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 324.17, ALogP 3.13, HBA 4, HBD 1, PSA 58.89, QED 0.93
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cc(-c2ccccc2OCc2ccccc2)[nH]n1
InChIKey: DRORPXYWBZETIE-MFKUBSTISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.44, ALogP 3.81, HBA 5, HBD 2, PSA 92.26, QED 0.37
Compound (SMILES): Cc1ccc(-c2csc3nnc(SCCOc4ccccc4)n23)cc1
InChIKey: SUSDASYPMCOYOJ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 367.5, ALogP 4.94, HBA 6, HBD 0, PSA 39.42, QED 0.36
Compound (SMILES): CC(C#N)(c1ccccc1)c1c(Br)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: FFSZCHJLBICXRJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  326 nM (pChEMBL 6.486999988555908)
Descriptors: MW 444.33, ALogP 5.04, HBA 4, HBD 0, PSA 58.68, QED 0.44