lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCO/N=C(/c1nonc1N)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VHSVOSBPTYGKBE-CYVLTUHYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.36, ALogP 1.08, HBA 9, HBD 1, PSA 136.15, QED 0.36
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/c2ccc(O)cc2)=C1O
InChIKey: XZNYIBDRNJIFES-SSDVNMTOSA-N
Target: 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 363.37, ALogP 4.34, HBA 6, HBD 2, PSA 92.26, QED 0.52
Compound (SMILES): Cc1cccc(N(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)S(C)(=O)=O)c1C
InChIKey: CFYVMBDCLREPPR-KEBDBYFISA-N
Target: 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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 438.89, ALogP 2.78, HBA 6, HBD 1, PSA 121.98, QED 0.4
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2[nH]nc3c2CCc2ccccc2-3)c1
InChIKey: MYICZGNPQNELPQ-CIAFOILYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.39, ALogP 2.95, HBA 4, HBD 2, PSA 79.37, QED 0.56
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2cccs2)/c(=N/c2ccc(F)cc2)s1
InChIKey: JSSZULGYNPPYIN-ZPHPHTNESA-N
Target: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.43, ALogP 3.18, HBA 7, HBD 0, PSA 60.66, QED 0.66
Compound (SMILES): Cc1cc(C)cc(-n2c(C)cc(/C=N/NC(=O)c3cccc([N+](=O)[O-])c3C)c2C)c1
InChIKey: ZWZQNFFYVLOCKE-ZMOGYAJESA-N
Target: 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 4.69, HBA 5, HBD 1, PSA 89.53, QED 0.38
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2cccc(OCC(=O)NCCO)c2)n1
InChIKey: LAFJLZWDOZQPGO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 514.58, ALogP 3.63, HBA 7, HBD 3, PSA 122.55, QED 0.23
Compound (SMILES): CNC(=S)N/N=C(\C)c1ccc(Cl)c(Cl)c1
InChIKey: DXRCBRDEXSOCGK-MKMNVTDBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.19, ALogP 2.81, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): O=C(COc1ccccc1-c1ccccc1)N/N=C/c1ccc2ccccc2c1
InChIKey: BVDYKXYPNZACHG-YZSQISJMSA-N
Target: 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 380.45, ALogP 5.04, HBA 3, HBD 1, PSA 50.69, QED 0.38
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccncc2)cc1
InChIKey: HHMMTQDSWWHWCL-OQLLNIDSSA-N
Target: 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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 241.25, ALogP 2.23, HBA 4, HBD 2, PSA 74.58, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccccc1F
InChIKey: GFAVMCPSQILRPK-ZHACJKMWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 241.26, ALogP 3.48, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(COc1nsnc1N1CCOCC1)N/N=C/c1ccccc1O
InChIKey: BKJDYWYOGUGVSR-CXUHLZMHSA-N
Target: 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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 363.4, ALogP 0.61, HBA 9, HBD 2, PSA 109.17, QED 0.57
Compound (SMILES): C/C(=N\NC(=S)NCc1ccccc1)c1ccco1
InChIKey: GHEXCJVKXGPWFH-LFIBNONCSA-N
Target: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.36, ALogP 2.67, HBA 3, HBD 2, PSA 49.56, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(=O)c2cccc3ccccc23)n(-c2ccc(OCCC(N)=O)cc2)n1
InChIKey: WKGPOKDJNBFTIF-UHFFFAOYSA-N
Target: 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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 484.56, ALogP 4.4, HBA 6, HBD 2, PSA 116.31, QED 0.28
Compound (SMILES): O=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1ccc2c(c1)OCCO2
InChIKey: PHMLBQFRUYRQSN-UFWORHAWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.75, ALogP 2.6, HBA 6, HBD 1, PSA 78.38, QED 0.67
Compound (SMILES): COc1cc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)ccc1O
InChIKey: OOTKKJMTOPHJRM-RGVLZGJSSA-N
Target: 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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.53, ALogP 3.22, HBA 8, HBD 2, PSA 104.12, QED 0.44
Compound (SMILES): CCNc1nc(NCC)nc(N/N=C/c2ccc(N(C)C)cc2)n1
InChIKey: DAXNQXUJJPOCCF-YBFXNURJSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.42, ALogP 2.25, HBA 8, HBD 3, PSA 90.36, QED 0.51
Compound (SMILES): Cc1c(/C=N\NC(=O)c2cc3ccccc3o2)c2ccccc2n1C
InChIKey: WRYXRSROJWQAAR-MTJSOVHGSA-N
Target: 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 331.38, ALogP 4, HBA 4, HBD 1, PSA 59.53, QED 0.46
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCCN(C)S(C)(=O)=O)c3)cc12
InChIKey: ONSQVIFJAFIKFZ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 360.44, ALogP 2.2, HBA 5, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1ccc(Cl)cc1
InChIKey: AQQWWOMMPDCTLW-UHFFFAOYSA-N
Target: 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 347.81, ALogP 5.14, HBA 2, HBD 2, PSA 57.78, QED 0.54
Compound (SMILES): Cc1ccc(/C=N/Nc2ccccn2)s1
InChIKey: FIUOGEOQFLPJCI-MDWZMJQESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 217.3, ALogP 2.9, HBA 4, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): COCCNC(=S)N/N=C(\C)c1ccccc1F
InChIKey: SAIDCCDHESRFEW-OQLLNIDSSA-N
Target: 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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.35, ALogP 1.66, HBA 3, HBD 2, PSA 45.65, QED 0.37
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc(Cl)c2N)c1O
InChIKey: LWVGPJZEDBOXHD-YAXRCOADSA-N
Target: 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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.71, ALogP 1.87, HBA 7, HBD 3, PSA 105.65, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1C(=O)N/N=C/c1ccc(F)cc1)c1ccccc1Br
InChIKey: STNZKWZLJQOCIW-ZMOGYAJESA-N
Target: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.27, ALogP 4.6, HBA 3, HBD 2, PSA 70.56, QED 0.45
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2cnc3ccccc3c2)cc1
InChIKey: GCGOWNLWEBLUMU-CIAFOILYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 318.38, ALogP 3.06, HBA 4, HBD 1, PSA 57.59, QED 0.59
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCOCC3)o2)S/C(=N\c2ccccc2)N1CCc1c[nH]c2ccccc12
InChIKey: FTOJURKURBDWJH-HVDWSURWSA-N
Target: 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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 498.61, ALogP 5.44, HBA 6, HBD 1, PSA 74.07, QED 0.36
Compound (SMILES): Cc1nc(C/C(=N\N)c2ccc(O)cc2O)cs1
InChIKey: PRGRKURERCNWTD-RVDMUPIBSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  64040 nM (pChEMBL 4.193999767303467)
Descriptors: MW 263.32, ALogP 1.77, HBA 6, HBD 3, PSA 91.73, QED 0.45
Compound (SMILES): CCOC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(S(N)(=O)=O)ccc21
InChIKey: DNYNDPXCRGTHLE-QOCHGBHMSA-N
Target: 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 476.56, ALogP 2.26, HBA 9, HBD 1, PSA 133.71, QED 0.44
Compound (SMILES): Oc1cccc(/C=N/c2cccc3ccccc23)c1O
InChIKey: HRPKSSCVMZGDAD-WOJGMQOQSA-N
Target: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.3, ALogP 4, HBA 3, HBD 2, PSA 52.82, QED 0.54
Compound (SMILES): c1ccc(-c2c[nH]c3ncnc(N4CCCCC4)c23)cc1
InChIKey: PRRYQINUAIQTFJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP3K10
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 278.36, ALogP 3.62, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): COC(=O)c1cccc(/C=N/NC(N)=S)c1O
InChIKey: SSVVBBOQKAXLMW-LFYBBSHMSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.28, ALogP 0.35, HBA 5, HBD 3, PSA 96.94, QED 0.31
Compound (SMILES): O=C(N/N=C/c1ccc(Br)s1)c1ccccn1
InChIKey: GLYFDHRNAYDSSU-VGOFMYFVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.18, ALogP 2.67, HBA 4, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc(NCc4ccccc4)nc(N4CCOCC4)n3)o2)cc1
InChIKey: BLVWNWPRWFIJHT-WPWMEQJKSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 7364 nM (pChEMBL 5.130000114440918)
Descriptors: MW 500.52, ALogP 3.93, HBA 11, HBD 2, PSA 143.84, QED 0.2
Compound (SMILES): CCCCNC(=S)N/N=C/C1=CCC2CC1C2(C)C
InChIKey: RBONDYNPJMCCMG-LICLKQGHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.45, ALogP 3.23, HBA 2, HBD 2, PSA 36.42, QED 0.35
Compound (SMILES): Cc1cc(/N=C/c2c(O)ccc3cc(Br)ccc23)no1
InChIKey: CCDBLZBEMUCWNT-CAOOACKPSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 331.17, ALogP 4.35, HBA 4, HBD 1, PSA 58.62, QED 0.71
Compound (SMILES): CCn1c(Cl)c(C=O)s/c1=N\S(=O)(=O)c1ccccc1
InChIKey: ROQKRUGZHJUJIL-OWBHPGMISA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 330.82, ALogP 2.33, HBA 5, HBD 0, PSA 68.5, QED 0.81
Compound (SMILES): C#CCOc1c(Cl)cc(/C=N/NC(N)=S)cc1OCC
InChIKey: LQCYBUWJTJRDEK-LZYBPNLTSA-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 311.79, ALogP 1.92, HBA 4, HBD 2, PSA 68.87, QED 0.36
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1
InChIKey: NQNDMCIERWBWTP-UFFVCSGVSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.21, ALogP 5.4, HBA 4, HBD 2, PSA 74.83, QED 0.46
Compound (SMILES): CCOC(=O)C1=c2sc(=Cc3ccco3)c(=O)n2C(N)=C(C#N)C1c1ccco1
InChIKey: NSYXCWYWACQNOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.42, ALogP 1.09, HBA 9, HBD 1, PSA 124.39, QED 0.64
Compound (SMILES): CC(C)Cc1cc(C(=O)N(C2CCCCC2)C2CCCCC2)no1
InChIKey: XBSYYNWVLYLNAE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
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 4 (S1P4) agonist assay. (Class of assay: confirmatory) 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.49, ALogP 4.98, HBA 3, HBD 0, PSA 46.34, QED 0.76
Compound (SMILES): CC(C)c1cc(=O)[nH]c2[nH][nH]c(=O)c12
InChIKey: HQOCNFJGTTWKHC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 193.21, ALogP 0.67, HBA 2, HBD 3, PSA 81.51, QED 0.62
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O
InChIKey: ZPHAPKWGRXVJQR-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 407.43, ALogP 4.18, HBA 6, HBD 1, PSA 93.99, QED 0.5
Compound (SMILES): O=C(N/N=C\c1ccc([N+](=O)[O-])o1)c1cncc(Br)c1
InChIKey: DCHBLMNDVMBVJY-NSIKDUERSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.11, ALogP 2.11, HBA 6, HBD 1, PSA 110.63, QED 0.52
Compound (SMILES): C=CCn1c(COc2ccc(CC)cc2)nnc1SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: RZULJYJONFBDGU-QOCHGBHMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 472.57, ALogP 5.07, HBA 8, HBD 2, PSA 112.64, QED 0.14
Compound (SMILES): FC(F)(F)c1ccccc1CNc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: XOJQJDHWKVZUAT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 369.35, ALogP 4.65, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): O=C(N/N=C\C=C\c1ccco1)c1cncc(Br)c1
InChIKey: SAOQXKSHTOGKPG-QOSQHLEFSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 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: 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 = 1995.3 nM (pChEMBL 5.699999809265137)
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: 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 = 17782.8 nM (pChEMBL 4.75)
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: 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 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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
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: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
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: 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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 476.49, ALogP 4.33, HBA 7, HBD 2, PSA 132.16, QED 0.28
Compound (SMILES): CNC(=S)N/N=C/c1c(Cl)cccc1Cl
InChIKey: UGTYFAYAVJIFDU-WLRTZDKTSA-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 262.17, ALogP 2.42, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIKey: KUNZDWIFPOMUOX-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 530.7, ALogP 5.96, HBA 6, HBD 4, PSA 112.38, QED 0.19
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(N(C)C)cc1
InChIKey: CHPVRKFQEYCBJU-XDHOZWIPSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.37, ALogP 2.65, HBA 5, HBD 0, PSA 50.49, QED 0.7
Compound (SMILES): CC(NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1
InChIKey: YGEACCLUBSGMMJ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
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: Competitive binding affinity to mouse CGAS using GTP as substrate in presence of dsDNA by isothermal titration calorimetric method
Measurement: Kd = 104 nM (pChEMBL 6.980000019073486)
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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
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: 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 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: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
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: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.44, 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: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 527.63, ALogP 5.95, HBA 5, HBD 4, PSA 125.35, QED 0.2
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccc4c(c3)OCO4)c2)c1
InChIKey: VPRBPJLEYBNZRZ-ZMOGYAJESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 401.42, ALogP 3.74, HBA 5, HBD 2, PSA 89.02, QED 0.5
Compound (SMILES): CCn1c(/C=N/NC(=O)c2ccc(OC)cc2)nc2ccccc21
InChIKey: ZWIFQAKXBTZGPM-XDHOZWIPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
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: 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 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: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
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: 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 = 2238.7 nM (pChEMBL 5.650000095367432)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 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: 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 = 316.23 nM (pChEMBL 6.5)
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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
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: 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 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: 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 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: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action assay-Automated electrophysiology assay of compounds that potentiate KCNQ2 potassium channel. (Class of assay: confirmatory) [Related pubchem assays: 2258 (Summary assay for the KCNQ2 potentiators.), 2558 (Automated patch clamp assay for KCNQ2 mutant W236L cell line with 936 test compounds, and 91 are found active.), 2239 (Primary HTS assay for KCNQ2 potentiators with 305606 compounds tested, and 1644 are found to be active.), 2287 (Confirmatory screen assay in duplicate for 1189 compounds identified through HTS, and 804 are found active.)]
Measurement: EC50 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 446.48, ALogP 4.06, HBA 5, HBD 2, PSA 112.9, QED 0.61
Compound (SMILES): Cc1nn(C)c(C)c2cc([N+](=O)[O-])cc1-2
InChIKey: AWZXFVMIUDFKMX-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 205.22, ALogP 2.05, HBA 4, HBD 0, PSA 60.96, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)c1c(C)nc2ccccn12)c1ccc(N2CCOCC2)cc1
InChIKey: CTQOJGLOHNFMGE-HZHRSRAPSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.45, ALogP 2.63, HBA 6, HBD 1, PSA 71.23, QED 0.56
Compound (SMILES): Clc1nc2sccn2c1/C=N/n1cnc2ccccc21
InChIKey: HPJLFSDWHCCGIL-FRKPEAEDSA-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 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: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
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: 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 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: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 10202.4 nM (pChEMBL 4.989999771118164)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 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: 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 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: VP16 counterscreen 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): CCCOc1ccc(/C=N/NC(=O)CSc2ccccn2)cc1OC
InChIKey: MPRZGJDJVANJAL-UDWIEESQSA-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 359.45, ALogP 3.12, HBA 6, HBD 1, PSA 72.81, QED 0.42
Compound (SMILES): Cc1c(Cl)c(N2CCC(CN)C2)nc2[nH]cc(C(=O)O)c(=O)c12
InChIKey: ZMEIPDPKFPZUIJ-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 336.78, ALogP 1.37, HBA 5, HBD 3, PSA 112.31, QED 0.78
Compound (SMILES): COc1nc(N)c(C#N)c(-c2ccc(Cl)cc2Cl)c1C#N
InChIKey: WTHRUZWFBGQTQE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 319.15, ALogP 3.39, HBA 5, HBD 1, PSA 95.72, QED 0.92
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/C=C/c2ccco2)cc1C
InChIKey: IFVICWZVVFQZIB-OBQYLLBLSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
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: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
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: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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: 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 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: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
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: 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 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: 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 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: 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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 372.38, ALogP 4.28, HBA 5, HBD 1, PSA 80.9, QED 0.25
Compound (SMILES): CN1CCN(CCC(=O)N/N=C/C=C2\N(C)c3ccccc3C2(C)C)CC1
InChIKey: OJCJZAFPTSPAFZ-VMKFXXQGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.51, ALogP 2.04, HBA 5, HBD 1, PSA 51.18, QED 0.64
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(Br)c(F)c3F)cncc2s1
InChIKey: AWJPVXSHMIELNJ-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 = 1000 nM (pChEMBL 6)
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: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.44, ALogP 4.12, HBA 5, HBD 2, PSA 88.49, QED 0.47