lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Brc1cc2c(cc1/C=N/Nc1nc(N3CCCC3)nc(N3CCOCC3)n1)OCO2
InChIKey: LIVMIBGSAFORMD-SRZZPIQSSA-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 476.34, ALogP 2.25, HBA 10, HBD 1, PSA 97.23, QED 0.51
Compound (SMILES): O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O
InChIKey: OXPAKBWBDCQFBK-GIJQJNRQSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6779 nM (pChEMBL 5.170000076293945)
Descriptors: MW 328.39, ALogP 2.65, HBA 5, HBD 2, PSA 70.92, QED 0.65
Compound (SMILES): c1ccc(Cn2nnc(-c3ccc4[nH]ncc4c3)c2-c2ccccc2)cc1
InChIKey: IOYGZJJCJBOPDM-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 = 10 nM (pChEMBL 8)
Descriptors: MW 351.41, ALogP 4.54, HBA 4, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): C/C(=N\NC(=S)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIKey: JNDCLUTZOMIMQG-RGVLZGJSSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.4, ALogP 3.31, HBA 4, HBD 2, PSA 54.88, QED 0.51
Compound (SMILES): CN(C)c1ccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)cc1NC(=O)Cc1ccccc1
InChIKey: JPCWMTOYDYYXLS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 630.78, ALogP 6.35, HBA 10, HBD 2, PSA 99.92, QED 0.19
Compound (SMILES): Nc1nc(N)c(/C=N/c2ccc(Br)cc2)c(Nc2ccc(Br)cc2)n1
InChIKey: HDDBHWGGFGATQQ-LSFURLLWSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1693 nM (pChEMBL 5.769999980926514)
Descriptors: MW 462.15, ALogP 4.66, HBA 6, HBD 3, PSA 102.21, QED 0.49
Compound (SMILES): O=C1NN=Cc2c[nH]c3cc(NC(=O)C4CC4c4ccccc4)cc1c23
InChIKey: ZKHDDJKHTPLPOQ-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 344.37, ALogP 2.99, HBA 3, HBD 3, PSA 86.35, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)n1ncc2cc(Nc3c(NCc4ccc(S(N)(=O)=O)cc4)c(=O)c3=O)ccc21
InChIKey: KCLZJAVIQDVQCK-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 497.53, ALogP 2.42, HBA 10, HBD 3, PSA 162.48, QED 0.34
Compound (SMILES): Cc1cccc(Nc2nccc(Nc3c(NC(C)C(C)(C)C)c(=O)c3=O)n2)c1
InChIKey: CKVWQORGCCEYHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AXL
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 379.46, ALogP 3.71, HBA 7, HBD 3, PSA 96.01, QED 0.56
Compound (SMILES): S=c1[nH]nc2c3c4c(sc3n3c(=S)[nH]nc3n12)CCC4
InChIKey: VNGYQBMDQMDALH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.43, ALogP 2.8, HBA 7, HBD 2, PSA 66.18, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)C1CC1
InChIKey: DULLFHAXBCRLSN-BJMVGYQFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 223.19, ALogP 1.05, HBA 5, HBD 1, PSA 97.74, QED 0.47
Compound (SMILES): CSc1ccc(/C=N\Nc2nncn2N)cc1.Cl
InChIKey: KBAMJJHICQWNCE-DAMYXMBDSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 248.32, ALogP 1.16, HBA 7, HBD 2, PSA 81.12, QED 0.37
Compound (SMILES): CC(C)N(C)C(=O)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1
InChIKey: UPPGGRZNGRFDAU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.45, ALogP 3.35, HBA 5, HBD 1, PSA 79.7, QED 0.58
Compound (SMILES): Clc1cc(-c2c[nH]c3ncccc23)cc(NCc2ccccc2)n1
InChIKey: XFWUTMHVDGPWLH-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 334.81, ALogP 4.89, HBA 3, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): Cc1ccccc1/C=N/Nc1ccnc2cc(Cl)ccc12
InChIKey: NQAPTYPJVMULPE-RGVLZGJSSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 5127.3 nM (pChEMBL 5.289999961853027)
Descriptors: MW 295.77, ALogP 4.64, HBA 3, HBD 1, PSA 37.28, QED 0.56
Compound (SMILES): C/C(=N\NC(=S)Nc1ccccc1C)c1ccc(O)cc1
InChIKey: FACZGFTXGNKUGH-LDADJPATSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.4, ALogP 3.41, HBA 3, HBD 3, PSA 56.65, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nc3ccccc3s2)c1
InChIKey: OLUGZYSLQLOETM-FRKPEAEDSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.22, ALogP 4.12, HBA 7, HBD 2, PSA 100.65, QED 0.39
Compound (SMILES): N#Cc1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1
InChIKey: BLTVBQXJFVRPFK-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 334.38, ALogP 2.64, HBA 5, HBD 2, PSA 85.17, QED 0.77
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(SCC(=O)O)C(=O)c3ccccc32)cc1C
InChIKey: WJQLAUVNAMWXSJ-XLNRJJMWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 429.52, ALogP 3.69, HBA 5, HBD 1, PSA 100.87, QED 0.78
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccsc1
InChIKey: VSLXOUKMFWPMKG-LVZFUZTISA-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 385.51, ALogP 5.18, HBA 6, HBD 1, PSA 58.89, QED 0.74
Compound (SMILES): COc1cccc(/C=N/Nc2nc3ccccc3n3cnnc23)c1O
InChIKey: WBDRUDFQAILJPA-GIJQJNRQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.34, ALogP 2.44, HBA 8, HBD 2, PSA 96.93, QED 0.44
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/c1nccs1
InChIKey: UAHLODIBICUOQI-MJBRBLHISA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.46, ALogP 3.65, HBA 7, HBD 1, PSA 75.02, QED 0.64
Compound (SMILES): CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(Cl)nccn23)n1
InChIKey: ICDHVAJOGIGIOI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.88, ALogP 4.08, HBA 7, HBD 2, PSA 88.23, QED 0.48
Compound (SMILES): O=C(NC(CO)Cc1ccccc1)c1ccc(-c2ccncc2)cc1F
InChIKey: JIFGOPCFXJIPNK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKB
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 350.39, ALogP 3.22, HBA 3, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): COc1cccc(/N=C2\C(Cl)=C(O)OC2OC(=O)c2ccco2)c1
InChIKey: GCONEJHPAIZNKG-QGOAFFKASA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 22250 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.73, ALogP 3.54, HBA 7, HBD 1, PSA 90.49, QED 0.85
Compound (SMILES): O=C(CNC(=O)c1ccccc1F)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccco1
InChIKey: FOPNKFDTTCHUPF-NVUYGVFISA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 514.31, ALogP 3.68, HBA 6, HBD 2, PSA 110, QED 0.16
Compound (SMILES): c1cc2[nH]ncc2cc1-c1cn(CC2CCOCC2)nn1
InChIKey: ISEDKXOMRIKZPK-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.34, ALogP 2.25, HBA 5, HBD 1, PSA 68.62, QED 0.8
Compound (SMILES): Sc1nnc(-c2ccncc2)n1/N=C/C(Cl)=C\c1ccccc1
InChIKey: QDXDXUOBWLLQTF-KMKPNOTNSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.83, ALogP 3.74, HBA 6, HBD 1, PSA 55.96, QED 0.58
Compound (SMILES): CCCCSC(=N)N/N=C/c1cc(C)ccc1O
InChIKey: MVANAYQATUMVLS-OQLLNIDSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.38, ALogP 3.09, HBA 4, HBD 3, PSA 68.47, QED 0.33
Compound (SMILES): CC1CCN(C(=O)CO)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: CCOHWQFOFWCBMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 303.37, ALogP 0.62, HBA 5, HBD 2, PSA 85.35, QED 0.87
Compound (SMILES): CCCC/N=C/c1c(C)nn(-c2ccccc2)c1S
InChIKey: LFJIFUJYEJMYFV-LFIBNONCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 273.41, ALogP 3.69, HBA 4, HBD 1, PSA 30.18, QED 0.5
Compound (SMILES): CN(Cc1ccccc1)c1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: LOMGAGWJYPGDLT-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.84, ALogP 4.91, HBA 3, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): O=C(Nc1ccc(-c2ccc3cn[nH]c3c2)cc1)Nc1cccc(F)c1
InChIKey: FYRQDEVTRMEZHR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.37, ALogP 5.01, HBA 2, HBD 3, PSA 69.81, QED 0.49
Compound (SMILES): CCOc1ccc(/C(CCC(=O)O)=N/NC(=S)NC(C)C)cc1
InChIKey: DNKKJPBIJOMORK-NBVRZTHBSA-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 337.45, ALogP 2.53, HBA 4, HBD 3, PSA 82.95, QED 0.38
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1[nH]ncc1Br
InChIKey: XTTLUNFROHAZTJ-REZTVBANSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 359.18, ALogP 2.79, HBA 4, HBD 3, PSA 90.37, QED 0.5
Compound (SMILES): CN(c1ccccc1CNc1nc(N)nc2[nH]ccc12)S(C)(=O)=O
InChIKey: YMPQGMJCDSFOMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.42, ALogP 1.55, HBA 6, HBD 3, PSA 117, QED 0.65
Compound (SMILES): CC(=O)Nc1sc(N/N=C\c2ccccc2)nc1-c1cccs1
InChIKey: TWVZIGRMMWBHBP-YVLHZVERSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.45, ALogP 4.28, HBA 6, HBD 2, PSA 66.38, QED 0.54
Compound (SMILES): O=C(c1cc(C2CC2)on1)N(C1CCCCC1)C1CCCCC1
InChIKey: NDKGACIWVAOUQH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3): Sphingosine 1-Phosphate Receptor 5 (S1P5) agonist assay. (Class of assay: confirmatory) 
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 316.45, ALogP 4.66, HBA 3, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): Cc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: AGYRJOAGMDIFKL-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.4, ALogP 6.2, HBA 2, HBD 3, PSA 69.81, QED 0.38
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCC2)c([N+](=O)[O-])c1
InChIKey: ODHSVNRBECEHHV-VUTHCHCSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 575.65, ALogP 4.94, HBA 10, HBD 2, PSA 143.99, QED 0.15
Compound (SMILES): Nc1ncc(-c2ccncc2)c2scc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: KKYPRNBBPBRJQX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 523.52, ALogP 7.41, HBA 5, HBD 3, PSA 92.93, QED 0.21
Compound (SMILES): CNC(=O)C(C)n1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5ccc(C)cc5)cc4)csc23)cn1
InChIKey: RBXYGQNZRVPDNB-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 525.64, ALogP 5.67, HBA 7, HBD 4, PSA 126.96, QED 0.23
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccoc2C)cc1COc1c(C)cccc1C
InChIKey: XKCSUIJPIDKDPV-ZMOGYAJESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.46, ALogP 4.56, HBA 5, HBD 1, PSA 73.06, QED 0.47
Compound (SMILES): Cc1n[nH]c2c1C(c1ccccc1Cl)C(C#N)=C(N)O2
InChIKey: GPWYRDPTGJYJNL-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 286.72, ALogP 2.59, HBA 4, HBD 2, PSA 87.72, QED 0.84
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(NC(=O)c3csc4ncnc(N)c34)cc2)c1
InChIKey: IAKGNUWZPSPEKU-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.51, ALogP 4.79, HBA 6, HBD 4, PSA 122.03, QED 0.37
Compound (SMILES): COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3C)cc2)c1
InChIKey: YPJJSXBVVGPFHA-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 4.56, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): C=C(C)C1CC=C(C)/C(=N\NC(=S)Nc2ccc(C)cc2)C1
InChIKey: JADJHGIDYHYEFB-JZJYNLBNSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.47, ALogP 4.57, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): CCOC(=O)C/C(C)=N/NC(=O)COc1ccccc1C
InChIKey: BOJUEZURZSYOLY-FOWTUZBSSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 42370 nM (pChEMBL 4.369999885559082)
Descriptors: MW 292.34, ALogP 1.82, HBA 5, HBD 1, PSA 76.99, QED 0.47
Compound (SMILES): CN(C)c1ccc(/C=N/c2ccc(N(C)C)cc2)cc1
InChIKey: KAUNTOUDFKIOEK-QGOAFFKASA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 267.38, ALogP 3.57, HBA 3, HBD 0, PSA 18.84, QED 0.79
Compound (SMILES): Cc1cccc2cc3c(nc12)S/C(=N/CC1CCCO1)N(Cc1ccco1)C3
InChIKey: NWBNUVKWUXHDII-GHVJWSGMSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 393.51, ALogP 4.78, HBA 5, HBD 0, PSA 50.86, QED 0.64
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccccc2)[nH]n1
InChIKey: MVBKUFCOWPEERW-OEAKJJBVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-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 = 3667 nM (pChEMBL 5.440000057220459)
Descriptors: MW 384.44, ALogP 3.64, HBA 5, HBD 2, PSA 87.96, QED 0.41
Compound (SMILES): CCN(CC)CCNC(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: NOBMKUVHFRVBES-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 526.69, ALogP 6.04, HBA 5, HBD 3, PSA 91.29, QED 0.25
Compound (SMILES): NC(=O)c1cc(-c2cccc(N)c2)cc2cccnc12
InChIKey: CWBWMDSAVFJNAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 263.3, ALogP 2.58, HBA 3, HBD 2, PSA 82, QED 0.7
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: ZCCJKVBTHCOISJ-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.52, ALogP 5.73, HBA 6, HBD 3, PSA 97.86, QED 0.32
Compound (SMILES): Nc1noc2cccc(-c3cccc(O)c3)c12
InChIKey: DJRPFIWIDKXORZ-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 226.24, ALogP 2.78, HBA 4, HBD 2, PSA 72.28, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(I)cc2)c2c1cc(O)c1ccccc12
InChIKey: SIHZREZFYCEMBL-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 471.29, ALogP 5.58, HBA 4, HBD 1, PSA 51.46, QED 0.31
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccncc1
InChIKey: DMFJZTYHTIMPQK-NTUHNPAUSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 276.28, ALogP 1.82, HBA 6, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): NC(=O)C1CCCN(C(=O)c2cc(-c3ccc4[nH]ncc4c3)on2)C1
InChIKey: NYZBKPORWJDPBX-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.36, ALogP 1.56, HBA 5, HBD 2, PSA 118.11, QED 0.75
Compound (SMILES): Oc1ccc(Cl)cc1/C=N/c1ccc2c3c(cccc13)CC2
InChIKey: XNNGDKJXBYDDDO-SRZZPIQSSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.78, ALogP 5.05, HBA 2, HBD 1, PSA 32.59, QED 0.66
Compound (SMILES): Oc1c(/C=N/Cc2ccccc2)sc2ccccc12
InChIKey: XIVNKPOLXNAXIS-GZTJUZNOSA-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 267.35, ALogP 4.23, HBA 3, HBD 1, PSA 32.59, QED 0.71
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccc(C)o2)cc1
InChIKey: ZWLZMDAILFCXRX-UCQKPKSFSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 476.35, ALogP 4.31, HBA 5, HBD 2, PSA 100.77, QED 0.41
Compound (SMILES): O=C1C(/C=N/c2ccccc2)=C(O)c2ccccc21
InChIKey: YCFPANWURAKUJX-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 249.27, ALogP 3.55, HBA 3, HBD 1, PSA 49.66, QED 0.83
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/O)=C1Cl
InChIKey: PFXYKKOYWRMWQO-REZTVBANSA-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 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 305.72, ALogP 3.37, HBA 5, HBD 1, PSA 72.03, QED 0.38
Compound (SMILES): COc1cc(C=C2SC(=Nc3ccccc3)NC2=O)ccc1O
InChIKey: JOIUJUJSHIHBDT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.38, ALogP 3.29, HBA 5, HBD 2, PSA 70.92, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)O/N=C\c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1
InChIKey: PHEIYWQHQKDHRK-STZFKDTASA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.41, ALogP 4.08, HBA 6, HBD 0, PSA 85.04, QED 0.34
Compound (SMILES): CN1CCc2c(sc(/N=C/c3cccs3)c2C(N)=O)C1
InChIKey: GBBISPGLYCOVSQ-FRKPEAEDSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.43, ALogP 2.65, HBA 5, HBD 1, PSA 58.69, QED 0.89
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1sc2ccccc2c1Cl
InChIKey: HBEJBLJIPRNDCH-FRKPEAEDSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4614 nM (pChEMBL 5.340000152587891)
Descriptors: MW 349.76, ALogP 3.82, HBA 6, HBD 1, PSA 97.74, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2ccc(O)c(O)c2)cc1[N+](=O)[O-]
InChIKey: QRDYBYWRCSIWEK-OVCLIPMQSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.34, ALogP 1.63, HBA 7, HBD 3, PSA 142.13, QED 0.32
Compound (SMILES): COC(=O)c1cc(=O)n(CCc2ccc(OC)c(OC)c2)/c(=N/c2ccc(F)c(Cl)c2)s1
InChIKey: AAQDRYUEKSPOSR-LVWGJNHUSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 478.93, ALogP 3.98, HBA 8, HBD 0, PSA 79.12, QED 0.48
Compound (SMILES): O=C(NCc1ccc(Br)cc1)Nc1ccc2[nH]ncc2c1
InChIKey: NPLQZQGAZAUUTB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.2, ALogP 3.65, HBA 2, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): COc1ccc(/C=c2\s/c(=C/C(=O)c3ccc(C)cc3)[nH]c2=O)c(OC)c1
InChIKey: IYFCEXUDZMHBDM-QTDXWWPOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 381.45, ALogP 2.25, HBA 5, HBD 1, PSA 68.39, QED 0.69
Compound (SMILES): Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2Cl)c1SCc1ccc(Cl)cc1
InChIKey: OLTVILGVIQGPSA-NSKAYECMSA-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 488.32, ALogP 6.23, HBA 6, HBD 0, PSA 56.48, QED 0.18
Compound (SMILES): CCCOc1nc(NC(C)=O)cc(N)c1C#N
InChIKey: KCHJYXDFJPRQHV-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 234.26, ALogP 1.28, HBA 5, HBD 2, PSA 101.03, QED 0.82
Compound (SMILES): Cc1cc(N/N=C/c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: HYJKGOWURZPDCY-VXLYETTFSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 305.34, ALogP 3.72, HBA 5, HBD 1, PSA 55.74, QED 0.59
Compound (SMILES): CC(C)C/N=C/c1c(O)c([N+](=O)[O-])cc2oc3c(c12)CCCC3
InChIKey: YOUNXHCNCOLWFQ-GIJQJNRQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.36, ALogP 4, HBA 5, HBD 1, PSA 88.87, QED 0.52
Compound (SMILES): COc1ccc(N/C=C2\C(=O)CCc3c2oc2cc(Cl)c(O)c(Cl)c32)cc1
InChIKey: GOSOFAONCKLXHN-UKTHLTGXSA-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 404.25, ALogP 5.42, HBA 5, HBD 2, PSA 71.7, QED 0.57
Compound (SMILES): O=c1[nH]c2sc3c(c2c2nc(-c4cccnc4)nn12)CCCC3
InChIKey: YRWZRNPWLKELTF-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.38, ALogP 2.57, HBA 6, HBD 1, PSA 75.94, QED 0.58
Compound (SMILES): OCCCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: PTZQSGFNHIVQKV-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.79, ALogP 3.46, HBA 4, HBD 3, PSA 73.83, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2ccc3ccccc3c2)o1
InChIKey: WBHGMMGIGFADJW-MHWRWJLKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.27, ALogP 3.79, HBA 5, HBD 1, PSA 80.67, QED 0.45
Compound (SMILES): O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccccc1NS(=O)(=O)c1cccs1
InChIKey: XCUZAOJYLVPYGX-KEBDBYFISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.91, ALogP 3.58, HBA 8, HBD 3, PSA 151, QED 0.27
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c2ccccc2n1
InChIKey: WWJRZWVCHVXSED-AWQFTUOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94084 nM (pChEMBL 4.026000022888184)
Descriptors: MW 384.78, ALogP 3.57, HBA 6, HBD 2, PSA 117.72, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)C(=O)Nc1ccccc1N2
InChIKey: XHFZDCLANHHVOK-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 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 224.26, ALogP 3.3, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): COc1cc(-c2nn(C3CCC(N4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: ZMNWFTYYYCSSTF-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 621.75, ALogP 4.48, HBA 10, HBD 2, PSA 136.43, QED 0.28
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)N/N=C3\CCCC(=O)C3)sc2c1
InChIKey: DEJRATUMDPFTIQ-GIJQJNRQSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 350.83, ALogP 3.79, HBA 5, HBD 1, PSA 67.76, QED 0.86
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4c[nH]c5ccccc45)c3)cc12
InChIKey: YWTBGJGMTBHQTM-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 397.48, ALogP 4.36, HBA 4, HBD 3, PSA 92.61, QED 0.4
Compound (SMILES): C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)c1ccccc1C
InChIKey: LGHRBSJCBKRSSJ-KGENOOAVSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 324.38, ALogP 2.83, HBA 4, HBD 2, PSA 83.45, QED 0.66
Compound (SMILES): CCCC(=O)Nc1nn(C(=O)CC)c2nc3ccccc3cc12
InChIKey: BHGSKYNWCFIOHP-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.36, ALogP 3.37, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): C/C(=N\NC(=S)NCc1ccccc1)c1ccc2ccccc2c1
InChIKey: IOCCMLDPNDBVDE-PXLXIMEGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.46, ALogP 4.23, HBA 2, HBD 2, PSA 36.42, QED 0.43
Compound (SMILES): Clc1ccc(/C=N/NC2=Nc3cccc4cccc2c34)cc1
InChIKey: XENULQMMYLDKJI-RGVLZGJSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 305.77, ALogP 4.51, HBA 3, HBD 1, PSA 36.75, QED 0.55
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(NCc2cccc(O)c2)n1
InChIKey: IIPNDDKGCRHLKT-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 336.35, ALogP 3.24, HBA 6, HBD 4, PSA 107.37, QED 0.55
Compound (SMILES): CC/C(C)=N\Nc1nc(-c2cc3cc(OC)ccc3oc2=O)cs1
InChIKey: WIMWBXDBKITLFN-GRSHGNNSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.41, ALogP 4.12, HBA 7, HBD 1, PSA 76.72, QED 0.43
Compound (SMILES): CCOc1cc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: KTHJULAPAWMBGF-YSURURNPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 496.37, ALogP 4.37, HBA 7, HBD 2, PSA 109.58, QED 0.39
Compound (SMILES): NC(=O)c1cc2c(-c3cccc(F)c3)cncc2s1
InChIKey: PJUVRETYCLPAFV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYK2
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 272.3, ALogP 3.2, HBA 3, HBD 1, PSA 55.98, QED 0.78
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)c(C(F)(F)F)c2)c1
InChIKey: JXNMCDLXYWQTIW-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.44, ALogP 5.88, HBA 2, HBD 3, PSA 70.23, QED 0.48
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(N3CCN(C(C)=O)CC3)ccc2OC)ncc1Br
InChIKey: YADXIKLQVVBNLC-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 590.5, ALogP 3.31, HBA 9, HBD 3, PSA 128.79, QED 0.36
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1O
InChIKey: RVYREKHUEYUDRF-AFUMVMLFSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.43, ALogP 4.29, HBA 7, HBD 2, PSA 126.95, QED 0.26
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1
InChIKey: UYUUPJTVOGKWJA-NLRVBDNBSA-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 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 480.59, ALogP 4.11, HBA 6, HBD 2, PSA 100.1, QED 0.34
Compound (SMILES): Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)nc1
InChIKey: YUVOFHUAXDLFBA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.14, ALogP 4.15, HBA 3, HBD 1, PSA 45.48, QED 0.84
Compound (SMILES): CCOc1ccccc1C(=O)N/N=C/c1cccc2cccnc12
InChIKey: ODTXBCYWFKJSAO-FYJGNVAPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.36, ALogP 3.4, HBA 4, HBD 1, PSA 63.58, QED 0.58
Compound (SMILES): N#CC1=C(N)Oc2cc(O)c(/C=N/c3ccccc3)cc2C1c1ccccc1
InChIKey: FZQXCOOHHUVXQR-VULFUBBASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.41, ALogP 4.36, HBA 5, HBD 2, PSA 91.63, QED 0.67