lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1
InChIKey: NVFBPXDALITKAR-FRFRELFKSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 667.82, ALogP 6, HBA 5, HBD 4, PSA 120.52, QED 0.07
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)nc1
InChIKey: LBEWEPZNDKOVBC-FLIBITNWSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.74, ALogP 2.79, HBA 5, HBD 0, PSA 38.14, QED 0.72
Compound (SMILES): Nc1ccc2nc(S)sc2c1
InChIKey: IDPNFKLUBIKHSW-UHFFFAOYSA-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  30430 nM (pChEMBL 4.517000198364258)
Descriptors: MW 182.27, ALogP 2.17, HBA 4, HBD 2, PSA 38.91, QED 0.48
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2ccc(O)c3ccccc23)c1
InChIKey: HYVZFZNMOJVHFH-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 338.36, ALogP 4.21, HBA 4, HBD 3, PSA 79.82, QED 0.62
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccccc1Cl)C1CCCCC1
InChIKey: GKVQDULCRHASKV-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.88, ALogP 5.26, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): CCn1c2ccccc2c2cc(/C=C(/C#N)C(N)=S)ccc21
InChIKey: FZRIEBKAYQIEOT-LCYFTJDESA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 998 nM (pChEMBL 6)
Descriptors: MW 305.41, ALogP 4.01, HBA 3, HBD 1, PSA 54.74, QED 0.45
Compound (SMILES): Nc1ccc(-c2cc3ccccc3c(=O)o2)cc1
InChIKey: VSQCACOZTCHNNL-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 237.26, ALogP 3.04, HBA 3, HBD 1, PSA 56.23, QED 0.66
Compound (SMILES): CC1CCN(CCOc2cc(Cl)ccc2Cl)CC1
InChIKey: YNZYISZLKPCFEX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 288.22, ALogP 4.1, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Cl)cc1Cl
InChIKey: UQMNIFWYQXIESR-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.34, ALogP 4.99, HBA 5, HBD 2, PSA 101.05, QED 0.43
Compound (SMILES): COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)Nc1ccccc1
InChIKey: HIGGKLHMWDDGKQ-SSDVNMTOSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 415.43, ALogP 3.26, HBA 6, HBD 2, PSA 80.54, QED 0.29
Compound (SMILES): CCC(=NN=C(CC)c1ccccc1O)c1ccccc1O
InChIKey: VPFUDKUZTSIJRY-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  8190 nM (pChEMBL 5.086999893188477)
Descriptors: MW 296.37, ALogP 4.11, HBA 4, HBD 2, PSA 65.18, QED 0.64
Compound (SMILES): CCOc1ccc(CCOc2c(Cl)cnn(-c3ccccc3)c2=O)cc1OCC
InChIKey: XNMBSLQWPAJXIX-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.89, ALogP 4.3, HBA 6, HBD 0, PSA 62.58, QED 0.52
Compound (SMILES): Cc1ccc(NC2CCCN(C(=O)c3cn4cccc(C)c4n3)C2)cc1C
InChIKey: FGCLZNKAKBADKV-UHFFFAOYSA-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 = 9911 nM (pChEMBL 5)
Descriptors: MW 362.48, ALogP 3.98, HBA 4, HBD 1, PSA 49.64, QED 0.77
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: AEPSDBGOJTUGQM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35869 nM (pChEMBL 4.445000171661377)
Descriptors: MW 444.51, ALogP 2.13, HBA 6, HBD 2, PSA 128.7, QED 0.49
Compound (SMILES): CCN(CC)CCN=C(S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1
InChIKey: UXDGHRWOHOPKIL-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  15280 nM (pChEMBL 4.815999984741211)
Descriptors: MW 428.65, ALogP 3.72, HBA 5, HBD 2, PSA 47, QED 0.38
Compound (SMILES): CNc1ccc(C=C2C=Cc3ccccc32)cc1
InChIKey: NGLDRQSSOKKORP-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 233.31, ALogP 4.3, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2cccc(Cl)c2)n1
InChIKey: BHSHIVBOWYFBFL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Wee1 Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 343.77, ALogP 2.89, HBA 6, HBD 2, PSA 92.93, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: MDPKOGIGDWVDDL-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 331.8, ALogP 4.59, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): CC(=O)O[C@H](COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O.O
InChIKey: JWTGBQMGTGUZOC-XFULWGLBSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3737 nM (pChEMBL 5.429999828338623)
Descriptors: MW 346.34, ALogP 2.62, HBA 7, HBD 1, PSA 99.11, QED 0.56
Compound (SMILES): Cc1cc(C)c2nc(C)cc(Nc3ccc(C(=O)NCCO)cc3)c2c1
InChIKey: FMMUIQUGBFTLNJ-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  32650 nM (pChEMBL 4.486000061035156)
Descriptors: MW 349.43, ALogP 3.63, HBA 4, HBD 3, PSA 74.25, QED 0.66
Compound (SMILES): CCCc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: IWSYFSQPDSQYRH-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 317.77, ALogP 4.24, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cc(C)ccc3C)c2=O)cc1
InChIKey: UTDQOOLAZKXLEK-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.81, ALogP 4.3, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S
InChIKey: LKWJDVJMIFOUHG-YFHOEESVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical dose response competitive binding LanthaScreen assay for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1808, AID504735]
Measurement: IC50  2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 327.81, ALogP 3.02, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(N2C(=O)CC3(CCCCC3)CC2=O)c1
InChIKey: OIJLKWPSWNNKLP-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 76949 nM (pChEMBL 4.110000133514404)
Descriptors: MW 364.47, ALogP 2.54, HBA 4, HBD 0, PSA 74.76, QED 0.77
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(Br)ccc2C(=O)O)cc1
InChIKey: RMAZAQWYUOBNKR-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 348.2, ALogP 3.96, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cnc(Sc2ccncn2)c([N+](=O)[O-])c1
InChIKey: DLXRYNHQBUMSAE-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 279.24, ALogP 1.84, HBA 8, HBD 0, PSA 124.95, QED 0.47
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N(C)C)C(O)C(C)O1
InChIKey: MNZPHZWBCGOICS-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1577 nM (pChEMBL 5.800000190734863)
Descriptors: MW 555.58, ALogP 1.63, HBA 11, HBD 4, PSA 163.06, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)Nc2cccc(F)c2)cnc1Br
InChIKey: IIXOKJADDKVBQS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response of Retigabine-insensitive compounds that potentiate KCNQ2 potassium channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287]
Measurement: EC50  6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 324.15, ALogP 3.94, HBA 2, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: JQBLCTIUZCSJLT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 501.65, ALogP 5.9, HBA 3, HBD 3, PSA 62.39, QED 0.27
Compound (SMILES): O=C(NCCc1ccccc1)C(c1cccs1)N(C(=O)CCl)c1cccc(Cl)c1
InChIKey: GGXKLNSXPSGXJU-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 447.39, ALogP 5.07, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): NC(=O)c1nsc(C(=O)N(Cc2ccco2)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)c1N
InChIKey: CQOMPQLLTKZIAZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  10590.7 nM (pChEMBL 4.974999904632568)
Descriptors: MW 501.54, ALogP 2.24, HBA 8, HBD 3, PSA 153.78, QED 0.41
Compound (SMILES): CCN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)Cc1ccccc1
InChIKey: ILQYMJFEPKVMHE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 530.49, ALogP 4.18, HBA 4, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): O=C(CN(Cc1cccs1)C(=O)c1ccccn1)NC1CCCCCC1
InChIKey: CJJMLELNFWYRLA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID449737]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.51, ALogP 3.62, HBA 4, HBD 1, PSA 62.3, QED 0.79
Compound (SMILES): CN(C(=O)c1ccccc1)C(c1ccccc1)c1c[nH]c2ccccc12
InChIKey: BADJSIINBZIQES-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2334, AID2335, AID2475]
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 340.43, ALogP 5.03, HBA 1, HBD 1, PSA 36.1, QED 0.56
Compound (SMILES): CSC(=S)NN=C(C)c1cccc(C)n1
InChIKey: FBWSJSWNFLLJJB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  1101 nM (pChEMBL 5.958000183105469)
Descriptors: MW 239.37, ALogP 2.35, HBA 4, HBD 1, PSA 37.28, QED 0.49
Compound (SMILES): CC(=O)Nc1cccc(C(=O)NNC(=O)c2nnc(O)c3ccccc23)c1
InChIKey: VZAJLTZOCIKTPY-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.35, ALogP 1.37, HBA 6, HBD 4, PSA 133.31, QED 0.52
Compound (SMILES): CC1CCN(C(CC(=O)c2ccccc2)C(=O)c2ccccc2)CC1
InChIKey: NPQYEFLERKBEHZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 7701 nM (pChEMBL 5.110000133514404)
Descriptors: MW 335.45, ALogP 4.24, HBA 3, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC3CCCCC3C)c2)cc1
InChIKey: NBBTUFWRTVPQIF-UHFFFAOYSA-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  7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 416.54, ALogP 3.83, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Cc1n[nH]c(O)c1N=Nc1ccc(Br)c(Cl)c1
InChIKey: KVELEOAYXWGCEU-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 315.56, ALogP 4.26, HBA 4, HBD 2, PSA 73.63, QED 0.81
Compound (SMILES): COc1cccc(CC(C(=O)Nc2cc(C)ccc2C)c2nn[nH]n2)c1OC
InChIKey: LARINEIHABWTII-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.44, ALogP 2.8, HBA 6, HBD 2, PSA 102.02, QED 0.65
Compound (SMILES): Cc1ccc(-n2ncc(Cl)c(Oc3ccc(F)cc3C)c2=O)cc1
InChIKey: KJHQVBSAZUFFEK-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.77, ALogP 4.43, HBA 4, HBD 0, PSA 44.12, QED 0.71
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(OC)cc3)C(C)C)cc2)cc1
InChIKey: CNLWMMOBWSGDKY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 523.7, ALogP 4.38, HBA 5, HBD 2, PSA 87.74, QED 0.35
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)NCc1ccccc1
InChIKey: ALFVRRGEYWREHN-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71578 nM (pChEMBL 4.144999980926514)
Descriptors: MW 348.41, ALogP 2.61, HBA 3, HBD 2, PSA 78.09, QED 0.72
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: UBGXIKBNNGXOQF-UVHMKAGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): Cc1cccc(COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1
InChIKey: BLCBBURNVYYFIT-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8692 nM (pChEMBL 5.059999942779541)
Descriptors: MW 345.83, ALogP 3.9, HBA 3, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): CCCCN1C(=O)/C(=N\Nc2ccccc2C(F)(F)F)c2ccccc21
InChIKey: KGQXECNQGGRJTR-ULJHMMPZSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 361.37, ALogP 4.67, HBA 3, HBD 1, PSA 44.7, QED 0.79
Compound (SMILES): COCc1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1
InChIKey: CMZVXRJMFXPJNI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLGK(Ac)-GGA-K(Ac)-RHRKVGG-K(Biotin) binding to N-terminal 6xHis-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by peptide addition and measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 339.37, ALogP 1.96, HBA 8, HBD 1, PSA 91.8, QED 0.82
Compound (SMILES): Cc1cccc(NC(S)=NCC(c2cccnc2)N(C)C)c1
InChIKey: FAEPGMOWWWEYCC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  26.7 nM (pChEMBL 7.572999954223633)
Descriptors: MW 314.46, ALogP 3.39, HBA 3, HBD 2, PSA 40.52, QED 0.5
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(Br)cc1
InChIKey: PRTGFMUUDUTUHI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 380.26, ALogP 4.34, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): O=C(CSc1nnc(NCc2ccco2)s1)N1CCNC1=O
InChIKey: TZFNUHFQASBVGY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67538 nM (pChEMBL 4.170000076293945)
Descriptors: MW 339.4, ALogP 1.39, HBA 8, HBD 2, PSA 100.36, QED 0.77
Compound (SMILES): CC[C@@](C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: GGASVRVMOZGIMT-QFIPXVFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2348]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 383.49, ALogP 3.93, HBA 4, HBD 1, PSA 75.44, QED 0.79
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: IYBRCGXZUKLGEA-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 303.75, ALogP 3.85, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIKey: OPFYYBPDXYDJHK-UHFFFAOYSA-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) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  7521.08 nM (pChEMBL 5.124000072479248)
Descriptors: MW 415.56, ALogP 3, HBA 4, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): COC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(C(=O)O)cc1)N2
InChIKey: GJGGLGFZQPLXPH-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP 4, HBA 4, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(C)cc3)C(C)C)cc2)cc1
InChIKey: VJOPUQOTUQKRCW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 507.7, ALogP 4.68, HBA 4, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): CC(C)Oc1cccc(-c2cnc(N3CCC(C(N)=O)CC3)s2)c1
InChIKey: IMZSWXAOQBTCCW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Luciola lateralis
UniProt: Q01158
Assay: Inhibition of fire fly luciferase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.47, ALogP 3.3, HBA 5, HBD 1, PSA 68.45, QED 0.9
Compound (SMILES): COc1ccccc1Nc1cc2cc(Br)ccc2c(O)n1
InChIKey: BRQGBZKOHQRHQP-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 345.2, ALogP 4.46, HBA 4, HBD 2, PSA 54.38, QED 0.74
Compound (SMILES): Cc1ccc(NC(S)=NNc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1C
InChIKey: UCFUCTDJCXWQDQ-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 360.4, ALogP 3.63, HBA 5, HBD 4, PSA 116.86, QED 0.21
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3o1)CCN(C(C)C)C2
InChIKey: RGLVQNVGGWMTAJ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 355.46, ALogP 4.28, HBA 5, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): CCC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: SLYDUSXXBLEENW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 535.75, ALogP 5.49, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): Nc1ccc2c(c1Br)Cc1ccccc1-2
InChIKey: CLJDMMOFVCAEBN-UHFFFAOYSA-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  43780 nM (pChEMBL 4.359000205993652)
Descriptors: MW 260.13, ALogP 3.6, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: JMTRJHKADJCSNO-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 = 72500 nM (pChEMBL 4.139999866485596)
Descriptors: MW 336.44, ALogP 4.2, HBA 3, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): O=C1CCCC2=C1C(c1ccncc1)N=C(Nc1nc3ccccc3o1)N2
InChIKey: NWRCGMAAWGAEJX-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 42128.5 nM (pChEMBL 4.380000114440918)
Descriptors: MW 359.39, ALogP 3.34, HBA 7, HBD 2, PSA 92.41, QED 0.73
Compound (SMILES): CNc1nc(O)nc(O)c1N=Nc1cc(Cl)ccc1Cl
InChIKey: OVEGSKXJSWZKPL-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 11554 nM (pChEMBL 4.940000057220459)
Descriptors: MW 314.13, ALogP 3.65, HBA 7, HBD 3, PSA 102.99, QED 0.75
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O
InChIKey: REBWGBABQKOFTB-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  6570 nM (pChEMBL 5.182000160217285)
Descriptors: MW 389.41, ALogP 3.38, HBA 6, HBD 0, PSA 93.46, QED 0.58
Compound (SMILES): COc1ccccc1CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: SYBGSUTWNMTLLF-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.53, ALogP 3.24, HBA 4, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): NC(=O)c1ccc(N2CCCCC2)c(N2C(=O)C3CC=CCC3C2=O)c1
InChIKey: TZKPJHBKQZQBFF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.42, ALogP 2.23, HBA 4, HBD 1, PSA 83.71, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2cc1OC
InChIKey: GPEUBQWVLAIIPZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-fused CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.31, ALogP 4.29, HBA 6, HBD 1, PSA 65.5, QED 0.73
Compound (SMILES): Br.Cn1c(=N)n(CC(=O)c2ccc(Br)cc2)c2ccccc21
InChIKey: PEWZUNFVVGLBBX-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 344.21, ALogP 3.1, HBA 4, HBD 1, PSA 50.78, QED 0.73
Compound (SMILES): CC(C(=O)N1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIKey: QILWGTWKOQZDGW-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 54949 nM (pChEMBL 4.260000228881836)
Descriptors: MW 399.94, ALogP 2.05, HBA 4, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): COc1cc(C2C3=C(COC3=O)OC(C)(C)Oc3cc4c(cc32)OCO4)cc(OC)c1OC
InChIKey: UOVKZFDKJDTNPN-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 456.45, ALogP 3.53, HBA 9, HBD 0, PSA 90.91, QED 0.64
Compound (SMILES): CNC[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C
InChIKey: WHSSCNZRIKSNFR-MFEFFIJZSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54705 nM (pChEMBL 4.26200008392334)
Descriptors: MW 491.61, ALogP 1.86, HBA 7, HBD 3, PSA 117.2, QED 0.52
Compound (SMILES): CC(C=Cc1ccccc1)=NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QJPWWLHVQGVEDY-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9360 nM (pChEMBL 5.0289998054504395)
Descriptors: MW 345.38, ALogP 2.96, HBA 5, HBD 1, PSA 101.67, QED 0.49
Compound (SMILES): CSc1nc2ccc(NC(=O)COc3ccccc3F)cc2s1
InChIKey: HSLAECVGQBWLSE-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.42, ALogP 4.17, HBA 5, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NC1CCCC1
InChIKey: IEDWFGBKEBKYMW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.57, ALogP 2.45, HBA 6, HBD 2, PSA 102.2, QED 0.57
Compound (SMILES): CCn1cnc2sc(C(=O)O)c(C)c2c1=O
InChIKey: SXQISXMEDDDZKV-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.27, ALogP 1.48, HBA 5, HBD 1, PSA 72.19, QED 0.86
Compound (SMILES): Cc1ccc(C(C)C(=O)N2CCC(n3nc(-c4ccccc4)oc3=O)CC2)cc1
InChIKey: YAFPZDPJHSGEQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 391.47, ALogP 3.78, HBA 5, HBD 0, PSA 68.34, QED 0.68
Compound (SMILES): CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: ZAXFBRCGTIOXNV-FTLLDANJSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 747.85, ALogP 5.36, HBA 8, HBD 2, PSA 150.56, QED 0.19
Compound (SMILES): Nc1cccc2c1C(=O)c1ccc(Cl)cc1C2=O
InChIKey: CCEGIXWXBRNFOS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  24562 nM (pChEMBL 4.610000133514404)
Descriptors: MW 257.68, ALogP 2.7, HBA 3, HBD 1, PSA 60.16, QED 0.63
Compound (SMILES): Clc1ccc(N2CCN(c3ccnc(Cl)n3)CC2)cc1
InChIKey: DWCXTNKOXZTRFK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 309.2, ALogP 3.11, HBA 4, HBD 0, PSA 32.26, QED 0.8
Compound (SMILES): O=C(O)COc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1
InChIKey: WEBGXDLTJWHSSK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.74, ALogP 2.82, HBA 4, HBD 2, PSA 84.86, QED 0.81
Compound (SMILES): Oc1nc(Nc2ccccc2Cl)cc2ccccc12
InChIKey: GZQSASCGRJKNOY-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 270.72, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): Cc1ccccc1C(=O)Nc1nc[nH]n1
InChIKey: NRDPAVBUAFNMJA-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 202.22, ALogP 1.37, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCc1cc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)no1
InChIKey: FMXKABDOJZOYKY-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.39, ALogP 3.37, HBA 5, HBD 1, PSA 72.95, QED 0.78
Compound (SMILES): CN(C)c1ccc(C=Cc2cnccn2)cc1
InChIKey: XSDKZBVEJBPEMZ-UHFFFAOYSA-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  38600 nM (pChEMBL 4.413000106811523)
Descriptors: MW 225.29, ALogP 2.71, HBA 3, HBD 0, PSA 29.02, QED 0.8
Compound (SMILES): COCCn1c(=O)c2ccccc2c2ccccc2c1=O
InChIKey: YXMGBEAKUNTQFW-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71466 nM (pChEMBL 4.145999908447266)
Descriptors: MW 281.31, ALogP 2.16, HBA 4, HBD 0, PSA 48.3, QED 0.74
Compound (SMILES): CCOc1ccc(CC(=O)N2CCC(n3nc(-c4ccccc4)oc3=O)CC2)cc1
InChIKey: PAOKFWIGURVSMZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 407.47, ALogP 3.31, HBA 6, HBD 0, PSA 77.57, QED 0.63
Compound (SMILES): O=C(Nc1cccc(Br)c1)C1CCCC1
InChIKey: WZJFJXUSIWCCRF-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.15, ALogP 3.58, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COc1cc(C(=S)NCc2ccc(F)cc2)ccc1O
InChIKey: IXTVVFQCVQCKAQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.35, ALogP 3.01, HBA 3, HBD 2, PSA 41.49, QED 0.85