lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccnc4)n(CC4CCCO4)c3nc12
InChIKey: IEZPKQRQIUHFHV-SGWCAAJKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.46, ALogP 2.14, HBA 8, HBD 0, PSA 114.64, QED 0.45
Compound (SMILES): COc1cc(/C=N/n2c(S)nnc2C2CCCCC2)cc(Br)c1O
InChIKey: UTOLQRVJNWFUSN-GIJQJNRQSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK3 alpha Activity Measured in Biochemical System Using Microfluidics - 2046-11_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50 = 10360 nM (pChEMBL 4.989999771118164)
Descriptors: MW 411.33, ALogP 3.97, HBA 7, HBD 2, PSA 72.53, QED 0.59
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(C)cc3c2-c2ccccc2)c(C(=O)O)c1OC
InChIKey: SFQOCXQQMPVABS-MZJWZYIUSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3706 nM (pChEMBL 5.429999828338623)
Descriptors: MW 457.49, ALogP 4.62, HBA 5, HBD 3, PSA 113.01, QED 0.28
Compound (SMILES): CNC(=O)COc1ccc(Nc2nc(Nc3ccc(C)c(S(N)(=O)=O)c3)ncc2F)cc1
InChIKey: RTDSHUGNRVXRHN-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 460.49, ALogP 2.18, HBA 8, HBD 4, PSA 148.33, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2C1c1ccccc1
InChIKey: CUXHMKUDOJUELY-XNTDXEJSSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 2072 nM (pChEMBL 5.684000015258789)
Descriptors: MW 380.43, ALogP 2, HBA 7, HBD 0, PSA 73.8, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2nccnc2Cl)c1
InChIKey: XVSSCVUOXQOFIU-VIZOYTHASA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.67, ALogP 2.48, HBA 6, HBD 1, PSA 93.31, QED 0.53
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2cccs2)[nH]n1
InChIKey: HHCQZRFAYCXZND-CIAFOILYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.47, ALogP 3.7, HBA 6, HBD 2, PSA 87.96, QED 0.4
Compound (SMILES): O/C(=C\C=N\c1ccccc1O)c1ccco1
InChIKey: BMYXKFQBICLQGA-FHGRNIPQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 229.24, ALogP 3.29, HBA 4, HBD 2, PSA 65.96, QED 0.63
Compound (SMILES): Cc1cc([N+](=O)[O-])cc(/C=N/n2c(C)nc3ccccc3c2=O)c1O
InChIKey: QLTQZWVOUNTISN-GIJQJNRQSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4071 nM (pChEMBL 5.389999866485596)
Descriptors: MW 338.32, ALogP 2.51, HBA 7, HBD 1, PSA 110.62, QED 0.45
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1cccnc1
InChIKey: LKRQLYBYTPCUHR-XAYXJRQQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.46, ALogP 2.6, HBA 9, HBD 0, PSA 121.06, QED 0.29
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: ORRACJOLCZOMMH-LICLKQGHSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 420.43, ALogP 2.81, HBA 8, HBD 2, PSA 143.91, QED 0.34
Compound (SMILES): O=C(N/N=C/c1cccc2ccccc12)c1[nH]nc2c1CCCC2
InChIKey: KGPNGADYTKOPRG-UDWIEESQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.38, ALogP 3.21, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: BKWJAKQVGHWELA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 500.61, ALogP 2.89, HBA 10, HBD 2, PSA 104.34, QED 0.37
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccccc3OCC(=O)O)c([N+](=O)[O-])c2)c(C)c1
InChIKey: KTRPQRRUSCXPIR-ZMOGYAJESA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 498.52, ALogP 3.92, HBA 8, HBD 3, PSA 160.23, QED 0.22
Compound (SMILES): Cc1c(/C=N/NC(=O)c2cc(O)nc(O)n2)c2ccccn2c1C(=O)c1ccccc1
InChIKey: SONNGSFFXSRLCR-FSJBWODESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.41, ALogP 2.44, HBA 8, HBD 3, PSA 129.18, QED 0.26
Compound (SMILES): O=[N+]([O-])c1cc(-c2ccc(/C=N/c3nc4ccccn4c3-c3ccco3)o2)ccc1Cl
InChIKey: AYBYEPHXICIWIQ-ZMOGYAJESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.82, ALogP 6.17, HBA 7, HBD 0, PSA 99.08, QED 0.19
Compound (SMILES): O=C1CSC(=S)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIKey: SXMCJSLCSAKPNR-NYYWCZLTSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 297.32, ALogP 1.49, HBA 7, HBD 1, PSA 96.04, QED 0.39
Compound (SMILES): COc1ccc(Br)cc1/C=N/NC(=O)c1nc(-c2ccccc2)n2c1CCCCC2
InChIKey: NWUXAQZDESOKKL-MFKUBSTISA-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 467.37, ALogP 4.81, HBA 5, HBD 1, PSA 68.51, QED 0.43
Compound (SMILES): Nc1ncnc2c1sc1ncnc(N)c12
InChIKey: IUEBPIPDFMCSTP-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 218.25, ALogP 0.8, HBA 7, HBD 2, PSA 103.6, QED 0.58
Compound (SMILES): CN(C)CC(C)(C)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3cnccn23)n1
InChIKey: ZJAHDRFLBKWZPM-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 419.51, ALogP 3.99, HBA 7, HBD 1, PSA 71.24, QED 0.49
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c1O
InChIKey: FIXNYJYEPZQCCQ-RGVLZGJSSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 351.36, ALogP 3.13, HBA 6, HBD 2, PSA 96.95, QED 0.54
Compound (SMILES): c1cc2cc(-c3ccc4cn[nH]c4c3)cnc2[nH]1
InChIKey: ZLVOTRRGLSDLPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1cccc(Br)c1c2=O
InChIKey: CSQQBGXAZRAXLV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 372.13, ALogP 2.6, HBA 6, HBD 0, PSA 95.1, QED 0.38
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)N/N=C/c3cccs3)sc2n1
InChIKey: XVVUWKWSRDRMEN-REZTVBANSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 330.44, ALogP 3.32, HBA 6, HBD 2, PSA 80.37, QED 0.57
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIKey: GKQJYCBMMCLAOZ-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 405.24, ALogP 4.97, HBA 3, HBD 2, PSA 91.27, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(C(=O)N/N=C/c3sccc3C)c3ccccc3n2)c(OC)c1
InChIKey: WSOQBKLBJDKFQQ-AFUMVMLFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.52, ALogP 5.05, HBA 6, HBD 1, PSA 72.81, QED 0.34
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1CSc1ccccn1
InChIKey: IIBYMSDLXTUELF-ZMOGYAJESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.37, ALogP 4.91, HBA 5, HBD 1, PSA 63.58, QED 0.31
Compound (SMILES): Fc1ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: CFRXOYUERWVQOJ-FSJBWODESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.37, ALogP 4.28, HBA 5, HBD 1, PSA 63.06, QED 0.44
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c12
InChIKey: RWEHAHIEUDLKGT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 439.34, ALogP 5.95, HBA 4, HBD 3, PSA 80.04, QED 0.37
Compound (SMILES): Cc1occc1C(=O)N/N=C/C(Br)=C/c1ccccc1
InChIKey: JLHFRTYOQNRVGP-HTJMLESZSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 333.19, ALogP 3.74, HBA 3, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): O=C(CSC1c2ccccc2-c2ccccc21)N/N=C/c1ccccc1O
InChIKey: XHXQTWZXDUIMFH-YDZHTSKRSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 374.47, ALogP 4.35, HBA 4, HBD 2, PSA 61.69, QED 0.52
Compound (SMILES): Cc1cs/c(=N\C(=O)c2ccccc2)n1C
InChIKey: RWCDQEQIQPRLCX-SEYXRHQNSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 232.31, ALogP 2.14, HBA 3, HBD 0, PSA 34.36, QED 0.74
Compound (SMILES): COc1cccc(C(CN)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: VGNKOJURPOHWJF-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 347.42, ALogP 3.19, HBA 4, HBD 2, PSA 77.24, QED 0.72
Compound (SMILES): Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)s2)cc1
InChIKey: NDAZIRXWBBMQEI-DHRITJCHSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 508.7, ALogP 5.18, HBA 9, HBD 1, PSA 85.06, QED 0.19
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CNC3=O)ccc1F
InChIKey: XRMGXJRAHPHLGH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 241.26, ALogP 3.04, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): C=CCc1cccc(/C=N/n2cnnc2)c1O
InChIKey: ILFORBNGCZVANP-VIZOYTHASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 228.25, ALogP 1.59, HBA 5, HBD 1, PSA 63.3, QED 0.64
Compound (SMILES): COC1(OC)C(/C=C/c2ccc(Cl)cc2)C(C#N)(C#N)C1(OC)OC
InChIKey: WTXBTYXCVPLYNX-JXMROGBWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.81, ALogP 2.99, HBA 6, HBD 0, PSA 84.5, QED 0.72
Compound (SMILES): C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccccn1
InChIKey: GTASINNBHPKIED-CAOOACKPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.15, ALogP 3.62, HBA 4, HBD 1, PSA 50.17, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cc(Cl)cc(/C=N/Nc2nc3ccccc3s2)c1O
InChIKey: KFQNDDKHOQLKBQ-FRKPEAEDSA-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 348.77, ALogP 4.01, HBA 7, HBD 2, PSA 100.65, QED 0.42
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(Cl)cc1Cl)Sc1cccc2cccnc12
InChIKey: XPUVYFAZUFZFKC-PTGBLXJZSA-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 390.3, ALogP 5.65, HBA 5, HBD 1, PSA 54.35, QED 0.27
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4snc(N)c34)cc2)c1
InChIKey: CSMDANWISUYBHA-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 388.5, ALogP 5.81, HBA 4, HBD 3, PSA 80.04, QED 0.41
Compound (SMILES): O=C(c1cc(C2CC2)on1)N(C1CCCCCC1)C1CCCC1
InChIKey: NQYUDXFRHWJJPT-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 316.45, ALogP 4.66, HBA 3, HBD 0, PSA 46.34, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(C(=O)N/N=C/c2ccc(O)cc2)n(-c2ccccc2)n1
InChIKey: QBLFCHYNSXJTIQ-HYARGMPZSA-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 362.43, ALogP 3.64, HBA 5, HBD 2, PSA 79.51, QED 0.55
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(N)=S)cc1OC
InChIKey: GXYGKYDRUGRFRE-SRZZPIQSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.46, ALogP 2.72, HBA 6, HBD 2, PSA 86.69, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccc(CO)cc3)cc1)cn2C1CCOC1
InChIKey: SBWCIJOOABLPME-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 402.45, ALogP 3.93, HBA 7, HBD 2, PSA 95.42, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc2c(ccc3ccccc32)o1
InChIKey: PWEDNWQJKBYQDJ-VXLYETTFSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 349.3, ALogP 3.85, HBA 6, HBD 1, PSA 110.88, QED 0.34
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(Cl)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2
InChIKey: PEYAGRSJMVASMD-NZMUFIEBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.96, ALogP 2.62, HBA 7, HBD 0, PSA 76.5, QED 0.59
Compound (SMILES): Cc1cc(C(=O)NCCOCCOCCN)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
InChIKey: IEENGAUHBMOIFE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13554
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2B
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 609.72, ALogP 5.73, HBA 6, HBD 4, PSA 135.9, QED 0.1
Compound (SMILES): Nc1nc2ccccc2n1/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: CYCOMQXXBZQCAG-VGOFMYFVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 287.3, ALogP 2.47, HBA 7, HBD 1, PSA 99.34, QED 0.45
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: BXTAEPFPMRRMPH-YDZHTSKRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 434.41, ALogP 3.08, HBA 7, HBD 3, PSA 143.16, QED 0.28
Compound (SMILES): CCc1c(-c2ccc(C(C)(C)O)cc2)[nH]c2nccnc12
InChIKey: TVLFEDKEAOXRCZ-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 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.36, ALogP 3.41, HBA 3, HBD 2, PSA 61.8, QED 0.77
Compound (SMILES): Cc1ccc(NC(=S)N/N=C2/CCCCc3ccccc32)cc1
InChIKey: KJHGOCSTIPXLON-UZYVYHOESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.46, ALogP 4.41, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)Cn2c(C)nc3ccccc32)/C(=N\O)CCC1
InChIKey: JGLNEYZMCHAXFN-QLYXXIJNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.5, ALogP 4.18, HBA 6, HBD 2, PSA 75.57, QED 0.4
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2ccc(C(F)(F)F)cc12
InChIKey: GHAZVJQMLWOQLP-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 333.27, ALogP 3.69, HBA 4, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): COc1ccccc1NC=C1C(=O)CC(c2ccccc2)CC1=O
InChIKey: LNUPLWMQGRRJTE-SSZFMOIBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.38, ALogP 3.71, HBA 4, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): O=C(Oc1oc(-c2ccco2)nc1/C=N/c1ccccc1)c1ccoc1
InChIKey: YEUSDDRDTZYOCG-RGVLZGJSSA-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 348.31, ALogP 4.5, HBA 7, HBD 0, PSA 90.97, QED 0.39
Compound (SMILES): Cc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)o1
InChIKey: XOKLBVZTIPFGLZ-XFFZJAGNSA-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 299.31, ALogP 1.86, HBA 7, HBD 0, PSA 73.54, QED 0.56
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc3nccnc3c2)cc1
InChIKey: YARNNPMHKWLMOC-VXLYETTFSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 292.3, ALogP 2.77, HBA 5, HBD 2, PSA 87.47, QED 0.57
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1/N=C/c1ccc(O)cc1
InChIKey: FWENLZVISCLCNP-HJSNDYAYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 356.43, ALogP 3.33, HBA 6, HBD 2, PSA 73.13, QED 0.5
Compound (SMILES): CCCCOc1ccc(C(=O)N/N=C/c2c[nH]nc2-c2ccc(OC)c(OC)c2)cc1
InChIKey: OOOLFLGCCLJGKB-MFKUBSTISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.49, ALogP 4.04, HBA 6, HBD 2, PSA 97.83, QED 0.29
Compound (SMILES): Cc1cc(C)cc(-n2nnn(C3C/C(=N/NC(N)=S)C4OCC3O4)c2=S)c1
InChIKey: FFLINNROFJNWBV-WQRHYEAKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 405.51, ALogP 1.29, HBA 9, HBD 2, PSA 104.51, QED 0.58
Compound (SMILES): COc1cc(C(=O)N/N=C/c2sc(=O)n(-c3ccccc3)c2Cl)cc(OC)c1OC
InChIKey: YMFVDIRFITYRJC-SSDVNMTOSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 447.9, ALogP 3.34, HBA 8, HBD 1, PSA 91.15, QED 0.44
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccc2c(c1)OCCO2
InChIKey: YHNRWYMFUPQKJZ-WSDLNYQXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 368.43, ALogP 3.42, HBA 5, HBD 1, PSA 69.15, QED 0.63
Compound (SMILES): COCc1cc(C)nc(OCC(=O)N/N=C/c2cc(C)n(-c3c(C)cccc3C)c2C)c1C#N
InChIKey: MMINSLKCRLIUGO-XODNFHPESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.55, ALogP 3.96, HBA 7, HBD 1, PSA 101.53, QED 0.41
Compound (SMILES): Cn1c(SCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)nnc1-c1ccccc1
InChIKey: RKXLMGNKNHQREL-RQZCQDPDSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.46, ALogP 2.69, HBA 9, HBD 1, PSA 115.31, QED 0.28
Compound (SMILES): Oc1ccc(/C=N/NC(=S)N2CCOCC2)cc1
InChIKey: SHMGGXYUEGWCJF-UKTHLTGXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.34, ALogP 0.93, HBA 4, HBD 2, PSA 57.09, QED 0.47
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: BXVDEAWDDSWGIA-PCLIKHOPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 387.44, ALogP 3.73, HBA 4, HBD 3, PSA 90.79, QED 0.44
Compound (SMILES): O=C(N/N=C/c1sc(=O)n(-c2ccccc2)c1Cl)c1ccncc1
InChIKey: XWQDHZLVYYVOOM-VXLYETTFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.81, ALogP 2.71, HBA 6, HBD 1, PSA 76.35, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(/C=N/OCC(=O)NCc2ccc(F)cc2)cc1
InChIKey: SKULWRCACZVNPP-YDZHTSKRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.41, ALogP 3.79, HBA 3, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2O)C(=O)[C@@H]2[C@@H](O)[C@H]1[C@@H]1[C@H](O)[C@H]3C(=O)C3=C(O)c4c(O)cc(C)c(O)c4C(=O)[C@]312
InChIKey: FAZDYVMEXQHRLI-VPRSFBPHSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 574.49, ALogP 1.11, HBA 12, HBD 8, PSA 230.12, QED 0.21
Compound (SMILES): O=C(c1noc2ccccc12)N(C1CCCCC1)C1CCCCC1
InChIKey: PXIFKCZYAVDHBY-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 326.44, ALogP 4.94, HBA 3, HBD 0, PSA 46.34, QED 0.8
Compound (SMILES): CN(C)/C=N/C1=C(C#N)C(c2cccs2)c2ccc3ccccc3c2O1
InChIKey: OPJLBCKONXTIPI-YDZHTSKRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.45, ALogP 4.75, HBA 4, HBD 0, PSA 48.62, QED 0.5
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cncc(Br)c2)c1O
InChIKey: DJSNSDAGFGXYJR-UBKPWBPPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.17, ALogP 2.23, HBA 7, HBD 2, PSA 126.95, QED 0.45
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1
InChIKey: LIWPNFVMJZMRDJ-HPNDGRJYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 447.95, ALogP 5.69, HBA 7, HBD 1, PSA 72.17, QED 0.18
Compound (SMILES): CC(C)(O)Cc1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4occn34)nn12
InChIKey: QKFXSCNWJZKJSJ-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 410.38, ALogP 3.29, HBA 8, HBD 1, PSA 93.75, QED 0.49
Compound (SMILES): CCOc1ccc(CNC(=S)N/N=C\c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: WXSHPHXNOQKEAH-UNOMPAQXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.42, ALogP 2.99, HBA 5, HBD 2, PSA 88.79, QED 0.34
Compound (SMILES): C=CCOc1ccc(/C=N/N2C(=O)C(CC(=O)Nc3ccc(F)cc3F)S/C2=N\C)cc1
InChIKey: PIKZZSSQQVXWPF-YJSNIEKLSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 458.49, ALogP 3.82, HBA 6, HBD 1, PSA 83.36, QED 0.48
Compound (SMILES): O=c1/c(=C/c2ccc([N+](=O)[O-])cc2)sc2n1CCCN=2
InChIKey: FRDAAVRIVNZSOL-FLIBITNWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.32, ALogP 0.67, HBA 6, HBD 0, PSA 77.5, QED 0.6
Compound (SMILES): Cl.N=C(N)N/N=C/c1ccc(Br)cc1
InChIKey: XNKKJANWQCOMRW-NKPNRJPBSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  10000 nM (pChEMBL 5)
Descriptors: MW 241.09, ALogP 1.27, HBA 2, HBD 3, PSA 74.26, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(/N=C/c2ccc(N(CC)CC)cc2O)cc1
InChIKey: LNYQEQXQKKKFCI-CJLVFECKSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.48, ALogP 4.84, HBA 4, HBD 1, PSA 39.07, QED 0.7
Compound (SMILES): O=C(CC1S/C(=N\CCc2ccccc2)N(/N=C/c2cccs2)C1=O)Nc1ccc(Cl)cc1
InChIKey: JIMHUICIZFHDAF-WSWVBUEFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.05, ALogP 5.31, HBA 6, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): CC(=O)Nc1cc2ccccn2n1
InChIKey: SVDMUWJUTICXSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 175.19, ALogP 1.29, HBA 3, HBD 1, PSA 46.4, QED 0.71
Compound (SMILES): N#C/C(=N\Nc1ccccc1Cl)C(=O)c1ccccc1
InChIKey: HODJHOPTLYTMCQ-XMHGGMMESA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.72, ALogP 3.51, HBA 4, HBD 1, PSA 65.25, QED 0.53
Compound (SMILES): Cc1ccccc1CN1C(=O)C(C)Sc2ccc(-c3ccco3)cc21
InChIKey: JUBBARKNNNVDET-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  14200 nM (pChEMBL 4.8480000495910645)
Descriptors: MW 349.46, ALogP 5.28, HBA 3, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): OC1CCCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)C1
InChIKey: SMRWVXLSRJWVBF-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 343.82, ALogP 3.39, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)[nH]n2)cc1
InChIKey: KEDUWTQVVWTCOQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.4, ALogP 3.87, HBA 5, HBD 2, PSA 113.28, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Oc2oc(-c3ccco3)nc2/C=N/c2ccc(Cl)cc2)cc1
InChIKey: XBMPBTVFQASWDA-ZMOGYAJESA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 406.83, ALogP 5.87, HBA 6, HBD 0, PSA 77.83, QED 0.31
Compound (SMILES): Clc1ccc(/C=C/c2nc(Cl)c(-c3ccc(Cl)cc3)c(Cl)n2)cc1
InChIKey: KPQDGYRDIJDARD-XCVCLJGOSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 10003 nM (pChEMBL 5)
Descriptors: MW 396.1, ALogP 6.93, HBA 2, HBD 0, PSA 25.78, QED 0.45
Compound (SMILES): CC(/C=N/NC(=O)c1cc(-c2ccc(C)o2)[nH]n1)=C\c1ccccc1
InChIKey: OOLXVJIAQXPRMR-TVXDCWTGSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.38, ALogP 3.8, HBA 4, HBD 2, PSA 83.28, QED 0.55
Compound (SMILES): COC(=O)c1c(-c2ccc(NC(=O)Nc3ccccc3)cc2)c2c(N)ncnn2c1C
InChIKey: NRZYTPAJGVTKIM-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 416.44, ALogP 3.72, HBA 7, HBD 3, PSA 123.64, QED 0.44
Compound (SMILES): CC(/C=C/c1ccc(N(C)C)cc1)=N/NC1=NC(=O)CC(C(=O)Nc2ccc(Cl)cc2)S1
InChIKey: OMJDLVFBFYYCEA-DNFRVICZSA-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 470, ALogP 4.41, HBA 6, HBD 2, PSA 86.16, QED 0.48
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)[nH]n1
InChIKey: TVIMOZKHPKMPAB-UFWORHAWSA-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 363.2, ALogP 4.05, HBA 4, HBD 2, PSA 83.28, QED 0.54
Compound (SMILES): CN(C)/C=N/C(=S)Nc1ccc(Cl)cc1
InChIKey: RHZZAPBYVAKUFY-KPKJPENVSA-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 241.75, ALogP 2.63, HBA 1, HBD 1, PSA 27.63, QED 0.49