lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C\C=C\c1ccco1)c1cncc(Br)c1
InChIKey: SAOQXKSHTOGKPG-QOSQHLEFSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.15, ALogP 2.87, HBA 4, HBD 1, PSA 67.49, QED 0.7
Compound (SMILES): NC(=S)N/N=C1\CCSc2ccc(Cl)cc21
InChIKey: ZSKIHXKZEHXVBC-MDWZMJQESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.8, ALogP 2.37, HBA 3, HBD 2, PSA 50.41, QED 0.61
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)C1c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: JHZCXWFOTHJWTD-LHLOQNFPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.44, ALogP 5.23, HBA 6, HBD 2, PSA 109.33, QED 0.54
Compound (SMILES): Cc1cc(O)c(/C=N/OCc2ccc(Cl)cc2Cl)c(=O)o1
InChIKey: OHOZTBLDWQPYER-UBKPWBPPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.15, ALogP 3.51, HBA 5, HBD 1, PSA 72.03, QED 0.69
Compound (SMILES): CC(C)(Nc1nccc(-c2c[nH]c3ncccc23)n1)c1ccccc1
InChIKey: UDRXOUVRNMKWQA-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK2
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 329.41, ALogP 4.37, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): O=c1c(NCCc2ccc(Oc3ccccc3)cc2)c(Nc2ccncc2)c1=O
InChIKey: KYHMOCUKKUVQSG-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 385.42, ALogP 3.87, HBA 6, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(/C(C)=N/NC(=O)c3ccc([N+](=O)[O-])c(C)c3)c2)cc1OC
InChIKey: FSCYRZQIXSFMOY-JVWAILMASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.49, ALogP 4.33, HBA 7, HBD 2, PSA 132.16, QED 0.28
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIKey: KUNZDWIFPOMUOX-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 530.7, ALogP 5.96, HBA 6, HBD 4, PSA 112.38, QED 0.19
Compound (SMILES): CC(NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1
InChIKey: YGEACCLUBSGMMJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.38, ALogP 4.24, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cc1nn(-c2nc3ccccc3[nH]2)c(O)c1C1OC(=O)c2ccccc21
InChIKey: JRMYHMGBFVARON-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Binding affinity to mouse CGAS in presence of dsDNA by isothermal titration calorimetric method
Measurement: Kd = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 346.35, ALogP 3.02, HBA 6, HBD 2, PSA 93.03, QED 0.54
Compound (SMILES): Cc1ccccc1NCC(=O)N/N=C/C(Br)=C/c1ccccc1
InChIKey: XZZIGJLEBBGFLX-OQBHSHHWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.27, ALogP 3.94, HBA 3, HBD 2, PSA 53.49, QED 0.6
Compound (SMILES): O=C(O)c1ccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cc1
InChIKey: AAKOYCVQAYQRIG-JFLMPSFJSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 10930 nM (pChEMBL 4.960000038146973)
Descriptors: MW 485.52, ALogP 4.01, HBA 5, HBD 2, PSA 116.14, QED 0.32
Compound (SMILES): COc1ccc(-c2c/c(=N\c3nc(-c4ccccc4)c(C)s3)c3ccccc3o2)cc1O
InChIKey: BEFRCYZNZWJUMT-NHFJDJAPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.52, ALogP 6.48, HBA 6, HBD 1, PSA 67.85, QED 0.35
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1O)c1c(O)cc(C)oc1=O
InChIKey: SBZOHJIAHKMQJG-CXUHLZMHSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 302.29, ALogP 1.51, HBA 6, HBD 3, PSA 112.13, QED 0.59
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1
InChIKey: GAKKPKBEHVIOLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TBK1
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.51, ALogP 3.1, HBA 8, HBD 3, PSA 78, QED 0.63
Compound (SMILES): Cc1cccc(C2(c3cccc(C)c3)CC2C(=O)Nc2ccncc2)c1
InChIKey: MJLKHAZEWYICMC-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 4.64, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(C(=O)NCCCCC(=O)O)c2)n1
InChIKey: KYJVTVJLGYDBGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 527.63, ALogP 5.95, HBA 5, HBD 4, PSA 125.35, QED 0.2
Compound (SMILES): CCn1c(/C=N/NC(=O)c2ccc(OC)cc2)nc2ccccc21
InChIKey: ZWIFQAKXBTZGPM-XDHOZWIPSA-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 322.37, ALogP 2.83, HBA 5, HBD 1, PSA 68.51, QED 0.58
Compound (SMILES): O=C(N/N=C/C(Br)=C/c1ccccc1)c1cnccn1
InChIKey: VZQQEUNBFBIFGK-VQLDENSZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.17, ALogP 2.63, HBA 4, HBD 1, PSA 67.24, QED 0.69
Compound (SMILES): CN(C)c1ccc(/C=N\NC(=O)c2cccc3cc[nH]c23)cc1
InChIKey: CTOKMIQHFQQZTC-NDENLUEZSA-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 306.37, ALogP 3, HBA 3, HBD 2, PSA 60.49, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccccc1O
InChIKey: SJETXPAPDOHMPR-YBFXNURJSA-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 351.32, ALogP 3.32, HBA 6, HBD 2, PSA 117.97, QED 0.42
Compound (SMILES): O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: BJLVCMDCMPWTLF-SGNGQNGNSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.42, ALogP 4.57, HBA 5, HBD 2, PSA 113.28, QED 0.27
Compound (SMILES): NC(=O)c1cc2c(-c3ccccc3)cncc2s1
InChIKey: DZIPQNPWTUXXSJ-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 254.31, ALogP 3.06, HBA 3, HBD 1, PSA 55.98, QED 0.76
Compound (SMILES): COc1ccc(NC(=S)N/N=C/c2ccc(F)cc2)cc1OC
InChIKey: YSYJNVPKNUAKIV-VCHYOVAHSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 333.39, ALogP 3.16, HBA 4, HBD 2, PSA 54.88, QED 0.5
Compound (SMILES): Cc1cc(-c2ccccc2)n(-c2cc(NN=Cc3ccco3)ncn2)n1
InChIKey: NERQMDXDVAZVNX-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 344.38, ALogP 3.68, HBA 7, HBD 1, PSA 81.13, QED 0.44
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/C(Cl)=C/c1ccccc1
InChIKey: BETBXBZZWDBHFR-JABDDIKQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.87, ALogP 4.26, HBA 6, HBD 1, PSA 52.3, QED 0.52
Compound (SMILES): Cc1ccccc1NC1=C/C(=N\S(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc2C1=O
InChIKey: QMMIFWYVGNVUCF-YYADALCUSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.48, ALogP 4.06, HBA 5, HBD 2, PSA 112.9, QED 0.61
Compound (SMILES): Clc1nc2sccn2c1/C=N/n1cnc2ccccc21
InChIKey: HPJLFSDWHCCGIL-FRKPEAEDSA-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 301.76, ALogP 3.28, HBA 6, HBD 0, PSA 47.48, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1c(O)cc(C)oc1=O
InChIKey: MGWLOALDSITMOS-CXUHLZMHSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 331.28, ALogP 1.72, HBA 7, HBD 2, PSA 135.04, QED 0.5
Compound (SMILES): C/C(=N\c1ccccc1O)c1sc2ccccc2c1O
InChIKey: MWKBVSUXGQPBEC-LICLKQGHSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.35, ALogP 4.45, HBA 4, HBD 2, PSA 52.82, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)NC(=O)c1ccccc1N2
InChIKey: UNPJSGSIMWLTCH-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 224.26, ALogP 3.3, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccnc3cc(C(F)(F)F)ccc23)nc1
InChIKey: QTTYXMRMIOCNGZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 357.3, ALogP 4.16, HBA 4, HBD 2, PSA 90.7, QED 0.72
Compound (SMILES): O=S(=O)(/N=C(/Sc1ccccc1)c1ccccc1)c1ccccc1
InChIKey: IDXQKDHOBOVGDE-FMQUCBEESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.47, ALogP 4.61, HBA 3, HBD 0, PSA 46.5, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cc2ccc(C)cc2nc1O
InChIKey: WNBNXHDZQXLGIE-RELWKKBWSA-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 410.47, ALogP 4.45, HBA 7, HBD 2, PSA 101.24, QED 0.56
Compound (SMILES): COc1cc(Nc2ncnc3ccc(-c4ccc(CN5CC6C(CO)C6C5)cc4)cc23)ccc1Oc1ccccc1
InChIKey: WZZXMNBOPNKKSX-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 544.66, ALogP 6.51, HBA 7, HBD 2, PSA 79.74, QED 0.22
Compound (SMILES): COc1cccc(C(=O)N/N=C/C(Br)=C/c2ccccc2)c1
InChIKey: HGEXSWSRHAAZGE-FLZPNWGKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.22, ALogP 3.85, HBA 3, HBD 1, PSA 50.69, QED 0.65
Compound (SMILES): Cc1c(Cl)c(N2CCC(CN)C2)nc2[nH]cc(C(=O)O)c(=O)c12
InChIKey: ZMEIPDPKFPZUIJ-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.78, ALogP 1.37, HBA 5, HBD 3, PSA 112.31, QED 0.78
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/C=C/c2ccco2)cc1C
InChIKey: IFVICWZVVFQZIB-OBQYLLBLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.34, ALogP 3.09, HBA 4, HBD 1, PSA 63.83, QED 0.66
Compound (SMILES): O=C(NN=Cc1ccc(O)cc1O)Nc1cccc2nsnc12
InChIKey: RLBVMDNZMOAABQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 329.34, ALogP 2.26, HBA 7, HBD 4, PSA 119.73, QED 0.43
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/c1ccccc1Cl
InChIKey: ZSYQPNBYULRACU-VCHYOVAHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.83, ALogP 3.68, HBA 6, HBD 1, PSA 52.3, QED 0.57
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=N/NC(N)=S)cc2)o1
InChIKey: USLSSENXZVTXHD-CAOOACKPSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  9775 nM (pChEMBL 5.010000228881836)
Descriptors: MW 333.37, ALogP 1.81, HBA 6, HBD 2, PSA 99.08, QED 0.36
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1[nH]nc2c1CCC2
InChIKey: MPZOEFUTPCPWLC-SPJXWURQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.45, ALogP 3, HBA 7, HBD 2, PSA 80.98, QED 0.54
Compound (SMILES): c1ccc2c(c1)CC/C2=N/Nc1nc2ccccc2[nH]1
InChIKey: TWSNDEJJWBYJQM-UYRXBGFRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 262.32, ALogP 3.33, HBA 3, HBD 2, PSA 53.07, QED 0.7
Compound (SMILES): OC1(c2ccc(OC(F)F)cc2)CS/C(=N\c2cccnc2)N1C1CC1
InChIKey: XOWCQYKBGSEVFU-XLNRJJMWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.42, ALogP 3.73, HBA 5, HBD 1, PSA 57.95, QED 0.86
Compound (SMILES): CC(=O)Oc1ccc(/C=N\NC(=O)c2cc3c(ccc4ccccc43)o2)cc1
InChIKey: FZCZZABZCQZPPO-QRVIBDJDSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 372.38, ALogP 4.28, HBA 5, HBD 1, PSA 80.9, QED 0.25
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(Br)c(F)c3F)cncc2s1
InChIKey: AWJPVXSHMIELNJ-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 369.19, ALogP 4.1, HBA 3, HBD 1, PSA 55.98, QED 0.69
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1ccccc1
InChIKey: UDFDIIVNIYWXDM-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 394.44, ALogP 4.12, HBA 5, HBD 2, PSA 88.49, QED 0.47
Compound (SMILES): COCC/N=c1\scc(-c2ccccc2)n1/N=C/c1c[nH]c2ccccc12
InChIKey: NEKOCUWVSUDUES-MMSVJXFPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.49, ALogP 4.13, HBA 5, HBD 1, PSA 54.67, QED 0.4
Compound (SMILES): CC(=O)Oc1cccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)c1
InChIKey: BAZDSAFELHMJAH-ZROIWOOFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 353.36, ALogP 1.88, HBA 8, HBD 0, PSA 86.7, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/n2cnc3ccccc32)s1
InChIKey: REXSYOASIGFOSW-VGOFMYFVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.29, ALogP 2.89, HBA 6, HBD 0, PSA 73.32, QED 0.42
Compound (SMILES): Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(Cl)cc1
InChIKey: VDYBSFMLJIGRSJ-CAOOACKPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.82, ALogP 2.91, HBA 3, HBD 2, PSA 55.34, QED 0.52
Compound (SMILES): C/C(CC(=O)NC12CC3CC(CC(C3)C1)C2)=N\NC(=O)c1cnccn1
InChIKey: OUEHNNSXKSACCN-FSJBWODESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.44, ALogP 2.06, HBA 5, HBD 2, PSA 96.34, QED 0.62
Compound (SMILES): Cc1ccccc1-c1c(-c2ccc3[nH]nc(N)c3c2)nnn1Cc1ccccc1
InChIKey: GJOXRIYWDHESDF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.46, ALogP 4.43, HBA 5, HBD 2, PSA 85.41, QED 0.48
Compound (SMILES): O=C1CCC/C(=N/NC(=O)c2sc3ccccc3c2Cl)C1
InChIKey: MQBSUZPJFAIHML-MFOYZWKCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.8, ALogP 3.78, HBA 4, HBD 1, PSA 58.53, QED 0.86
Compound (SMILES): OCCCNc1ncnc2[nH]cc(-c3ccccc3)c12
InChIKey: YUOWJICKAJQZLS-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 268.32, ALogP 2.42, HBA 4, HBD 3, PSA 73.83, QED 0.62
Compound (SMILES): CCOc1ccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)cc1NC(=O)Cc1ccccc1
InChIKey: NCPXFACDZCEIQL-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 631.76, ALogP 6.68, HBA 10, HBD 2, PSA 105.91, QED 0.17
Compound (SMILES): Cc1cc(=O)[nH]nc1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)c(Cl)c1
InChIKey: NIKNJFKATRPZSL-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 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.78, ALogP 5.2, HBA 3, HBD 3, PSA 86.88, QED 0.49
Compound (SMILES): CCOc1ccc(/N=C/C=C(\O)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: OSWGALFTFALJCN-ICFDZUSXSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.33, ALogP 4.29, HBA 5, HBD 1, PSA 84.96, QED 0.37
Compound (SMILES): Cc1ccccc1Nc1nccc(-c2c(-c3cccc(NC(=O)Cc4ccccc4)c3)nc3sccn23)n1
InChIKey: GXKYSFQMTTZPGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 516.63, ALogP 6.75, HBA 7, HBD 2, PSA 84.21, QED 0.25
Compound (SMILES): CN1/C(=C\C=N\NC(=O)c2cccnc2)C(C)(C)c2ccccc21
InChIKey: GNNFFZQFCWMBMN-PVJAAUPOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.4, ALogP 3.11, HBA 4, HBD 1, PSA 57.59, QED 0.7
Compound (SMILES): c1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3sccc3n2)cc1
InChIKey: TVUWQDLBEOZVOU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 362.46, ALogP 4.65, HBA 6, HBD 3, PSA 78.52, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(/N=c2\sc(C(=O)OC)cc(=O)n2-c2ccc(C(=O)OCC)cc2)cc1
InChIKey: RORAQVXURFUIFD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 482.51, ALogP 3.27, HBA 10, HBD 0, PSA 113.26, QED 0.38
Compound (SMILES): Cc1cccc(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(O)cc32)c1
InChIKey: VDFWUEVBHWGKHR-LTGZKZEYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.46, ALogP 3.95, HBA 4, HBD 3, PSA 65.88, QED 0.56
Compound (SMILES): Cn1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: WYBLYTUBVUIQDG-DJKKODMXSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 321.34, ALogP 2.67, HBA 5, HBD 1, PSA 64.85, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)N/N=C/c1ccc(O)c(O)c1
InChIKey: BRHXDZBOSDPKDA-GDWCLCACSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 330.3, ALogP 1.18, HBA 7, HBD 6, PSA 146.77, QED 0.28
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2cc3c(s2)-c2ccccc2CC3)c1
InChIKey: QLNBBJPZXKTDNN-LPYMAVHISA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 346.46, ALogP 4.59, HBA 3, HBD 1, PSA 41.46, QED 0.55
Compound (SMILES): CN(C)c1ccc(/C=C(\C#N)c2ccccc2)cc1
InChIKey: HYAJIHDALOHMPT-FOWTUZBSSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 248.33, ALogP 3.82, HBA 2, HBD 0, PSA 27.03, QED 0.61
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2C)cc1OC
InChIKey: LGKGYAJUUGDQET-CMDGGOBGSA-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 342.35, ALogP 3.73, HBA 6, HBD 1, PSA 90.7, QED 0.36
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccc(O)c(Br)c2)sc(N)c1C#N
InChIKey: VUVMTYDFRBVXAN-NGYBGAFCSA-N
Target: 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 = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 379.24, ALogP 2.74, HBA 6, HBD 3, PSA 111.5, QED 0.56
Compound (SMILES): COCC(C)Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: DKTMRIORKQEKMU-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK2
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 316.79, ALogP 3.73, HBA 4, HBD 2, PSA 62.83, QED 0.7
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(C(C)NC(=O)c2sc(-c3ccncc3)nc2C)c1
InChIKey: ASMBMGMEQLFISS-HPRDVNIFSA-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 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.45, ALogP 4.01, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ccccc3C(N)=O)n2)cc1OC
InChIKey: CZQVOIDVDAVDFW-UHFFFAOYSA-N
Target: 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 389.42, ALogP 3.26, HBA 7, HBD 2, PSA 103.77, QED 0.52
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)cc1
InChIKey: ZYACAELJFHKENJ-CCEZHUSRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.52, ALogP 4.51, HBA 6, HBD 2, PSA 101.57, QED 0.37
Compound (SMILES): NCCC(C(=O)Nc1ccc2[nH]ncc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: XYZNKCSDQRKAFR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.25, ALogP 3.94, HBA 3, HBD 3, PSA 83.8, QED 0.64
Compound (SMILES): Cc1n[nH]c2cnc(-c3cncc(OCC(N)Cc4cccc(C(F)(F)F)c4)c3)cc12
InChIKey: UMTWTCVTRDYHQQ-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 427.43, ALogP 4.3, HBA 5, HBD 2, PSA 89.71, QED 0.48
Compound (SMILES): N#C/C(=N\Nc1cccc([N+](=O)[O-])c1)C(=O)c1ccc(Br)cc1
InChIKey: YUZBUEYGRDAFSB-XMHGGMMESA-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 373.17, ALogP 3.53, HBA 6, HBD 1, PSA 108.39, QED 0.37
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1CN1CCCc2ccccc21
InChIKey: ZDHZTFVIROKMIY-WGOQTCKBSA-N
Target: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.49, ALogP 4.12, HBA 5, HBD 2, PSA 74.16, QED 0.47
Compound (SMILES): O=C(NCCCCCCNC(=O)Nc1cccnc1)Nc1cccnc1
InChIKey: ITCZKQCXYLHNFX-UHFFFAOYSA-N
Target: 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 356.43, ALogP 2.98, HBA 4, HBD 4, PSA 108.04, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)[nH]n2)cc1
InChIKey: DUDQIBQEHLOWRB-WSDLNYQXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 343.39, ALogP 3.63, HBA 3, HBD 3, PSA 85.93, QED 0.39
Compound (SMILES): Clc1cc2nnc(-c3ccccc3)n2cn1
InChIKey: IIPKMOYEGNSODC-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1A1
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.66, ALogP 2.44, HBA 4, HBD 0, PSA 43.08, QED 0.6
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(-c3cccn3C)[nH]n2)cc(OC)c1OC
InChIKey: CLRPSHFQFOANBE-RGVLZGJSSA-N
Target: 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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.41, ALogP 2.2, HBA 7, HBD 2, PSA 102.76, QED 0.48
Compound (SMILES): CCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccco1
InChIKey: NBQOXOPOPUCNGO-AFUMVMLFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.47, ALogP 4.35, HBA 8, HBD 0, PSA 91.1, QED 0.29
Compound (SMILES): CN(C)c1ccc(N)c2ccccc12
InChIKey: HLHYXKMOBCRCRR-UHFFFAOYSA-N
Target: 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 186.26, ALogP 2.49, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2Cc2ccco2)c1
InChIKey: VRRHCSORRWMLAV-BYNJWEBRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.47, ALogP 3.52, HBA 7, HBD 0, PSA 105.66, QED 0.39
Compound (SMILES): O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1
InChIKey: FKIZXQTYONDVEX-QQTULTPQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.46, ALogP 3.76, HBA 5, HBD 2, PSA 112.9, QED 0.63
Compound (SMILES): CCn1/c(=N/C(=O)c2ccco2)sc2cccc(F)c21
InChIKey: HSJJUDNCSVDULB-PEZBUJJGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.32, ALogP 3.2, HBA 4, HBD 0, PSA 47.5, QED 0.73
Compound (SMILES): Cc1n[nH]c2sc(C(=O)NCCc3ccc(Cl)cc3)cc12
InChIKey: OMKZJNFKGWJFNX-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 319.82, ALogP 3.56, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(Br)cc3[N+](=O)[O-])o2)o1
InChIKey: OAQALWDNNXVYDU-DJKKODMXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.2, ALogP 4.28, HBA 6, HBD 1, PSA 110.88, QED 0.38
Compound (SMILES): NC1CCCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1
InChIKey: PLHUMPJXRHMFFR-UHFFFAOYSA-N
Target: 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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 342.83, ALogP 3.36, HBA 5, HBD 3, PSA 92.51, QED 0.63
Compound (SMILES): OCCNc1cc2cc(-c3ccncc3)ccc2cn1
InChIKey: IIRXSFAOXPAZJZ-UHFFFAOYSA-N
Target: 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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 265.32, ALogP 2.7, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CCCC(=O)Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: CRKQBJZCCHKEGI-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 314.78, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnn3c(C(N)=O)cc(-c4ccccc4)nc23)c1
InChIKey: NJHUNGSSNYHTPU-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 392.44, ALogP 2.57, HBA 6, HBD 1, PSA 107.42, QED 0.57
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)N/N=C/c3ccc4c(c3)OCO4)sc2c1
InChIKey: SMDIQTDXDQNQEP-DNTJNYDQSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 388.83, ALogP 4.06, HBA 6, HBD 1, PSA 69.15, QED 0.54
Compound (SMILES): CN1CCN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)CC1
InChIKey: PDNZQQNYZWNULD-WOJGMQOQSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.79, ALogP 3.09, HBA 6, HBD 0, PSA 75.12, QED 0.48
Compound (SMILES): C/C(=N\Nc1ncnc2sc(C)c(C)c12)c1ccccn1
InChIKey: QQAPYCCTKYLXHU-VXLYETTFSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.39, ALogP 3.54, HBA 6, HBD 1, PSA 63.06, QED 0.59
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: REXMZSQADVETQQ-AWQFTUOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.22, ALogP 4.55, HBA 2, HBD 2, PSA 57.25, QED 0.53
Compound (SMILES): O=C(NC(CO)Cc1ccccc1)c1ccc(-c2ccncc2)cc1
InChIKey: YVKVSKQNYIHXPX-UHFFFAOYSA-N
Target: 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 332.4, ALogP 3.08, HBA 3, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): CC(C)(O)c1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4n3CCC4)nn12
InChIKey: UEJXQVWENDKSJQ-UHFFFAOYSA-N
Target: 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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.4, ALogP 3.11, HBA 7, HBD 1, PSA 81.13, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C2/C=C(C3C(=O)CC(C)(C)CC3=O)C(=O)c3ccccc32)cc1
InChIKey: UZDYRCLWJQOHSM-QOMWVZHYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 1774.1 nM (pChEMBL 5.75)
Descriptors: MW 449.53, ALogP 3.87, HBA 5, HBD 0, PSA 97.71, QED 0.66