lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)C1CCC2C3CC=C4CC(SC(=N)N)CCC4(C)C3CCC12C.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: WGDGAFGEBJZMBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92431 nM (pChEMBL 4.033999919891357)
Descriptors: MW 374.59, ALogP 5.15, HBA 3, HBD 2, PSA 66.94, QED 0.4
Compound (SMILES): Cc1ccc2nc(NCc3ccco3)c(/C=N/Cc3ccco3)c(=O)n2c1
InChIKey: KTEXKYBTXXEILD-CIAFOILYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 362.39, ALogP 3.42, HBA 7, HBD 1, PSA 85.04, QED 0.53
Compound (SMILES): CC1(Cc2ccc(Cl)c(Cl)c2)C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc21
InChIKey: ALDVKAXQFVDGPL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69495 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 467.42, ALogP 5.06, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCc4ccc(Cl)cc4)O[C@@H](CO)[C@@H]2O3)c1
InChIKey: XHFXJTPXFPIUNX-IXQFDHPPSA-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 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 573.07, ALogP 3.85, HBA 7, HBD 3, PSA 123.19, QED 0.36
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: JYPPHOIGYXHFIG-LMOVPXPDSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 446.53, ALogP 4.08, HBA 4, HBD 2, PSA 70.13, QED 0.49
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccc(Cl)cc1
InChIKey: CLTMZTQXUGUMOX-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 65300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 432.91, ALogP 4.27, HBA 6, HBD 3, PSA 107.97, QED 0.41
Compound (SMILES): CC(C)OP(=O)(OC(C)C)/C(C=O)=N\Nc1ccc([N+](=O)[O-])cc1
InChIKey: YJLCBEWPJGDRSK-PEZBUJJGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.3, ALogP 3.56, HBA 8, HBD 1, PSA 120.13, QED 0.24
Compound (SMILES): O=C(Nc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1)c1ccc(Br)o1
InChIKey: LZBFDEXAZTVRGZ-AWNIVKPZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 436.27, ALogP 5.51, HBA 5, HBD 1, PSA 81.16, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1
InChIKey: JEHSAOLNQTWHCC-DHZHZOJOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 273.3, ALogP 3.78, HBA 4, HBD 0, PSA 62.71, QED 0.73
Compound (SMILES): Cc1c(C(=O)OCC(=O)NCC2CCCO2)oc2ccccc12
InChIKey: BEHYKBFRROFORA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule inhibitors of MT1-MMP activation in a fluorescence assay set 1. (Class of assay: confirmatory) 
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 317.34, ALogP 2.19, HBA 5, HBD 1, PSA 77.77, QED 0.86
Compound (SMILES): CC(=O)c1ccc(OC(C)C(=O)OCC(=O)NCCc2ccccc2)cc1
InChIKey: SZFRRSYPVYAQJN-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  8189 nM (pChEMBL 5.086999893188477)
Descriptors: MW 369.42, ALogP 2.56, HBA 5, HBD 1, PSA 81.7, QED 0.54
Compound (SMILES): Cc1ccc(F)cc1-c1cc2nc(NCCCN(C)C)n(C)c(=O)c2s1
InChIKey: LPCKPCLQKOGMCT-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 374.49, ALogP 3.47, HBA 6, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DZENCVCCJAGLMW-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  1112 nM (pChEMBL 5.953999996185303)
Descriptors: MW 372.79, ALogP 0.52, HBA 7, HBD 2, PSA 133.38, QED 0.73
Compound (SMILES): CCN1CCN(CCCNC(=O)C(=O)c2c[nH]c3ccccc23)CC1
InChIKey: ZXVBAXJWBHKMME-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 342.44, ALogP 1.49, HBA 4, HBD 2, PSA 68.44, QED 0.45
Compound (SMILES): NC(=S)NN=Cc1nccc2c(C(F)(F)F)cccc12
InChIKey: LVZDIKXEFVVOAF-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 5667 nM (pChEMBL 5.25)
Descriptors: MW 298.29, ALogP 2.42, HBA 3, HBD 2, PSA 63.3, QED 0.51
Compound (SMILES): O=C(COC(=O)CCNS(=O)(=O)c1ccccc1)Nc1ccc(OC(F)F)cc1
InChIKey: KWCZDAIOVGXTOF-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.41, ALogP 2.14, HBA 6, HBD 2, PSA 110.8, QED 0.56
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: BSBATYCDYUZVCQ-YVJLIMIGSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: PLD2 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 497.44, ALogP 4.04, HBA 4, HBD 2, PSA 70.13, QED 0.54
Compound (SMILES): COc1ccc(OC)c(C2=Nn3c(nnc3-c3ccncc3)SC2)c1
InChIKey: HHZWEZVEBXTKQT-UHFFFAOYSA-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 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 353.41, ALogP 2.72, HBA 8, HBD 0, PSA 74.42, QED 0.72
Compound (SMILES): CCCCOCCCNC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIKey: AMEUUZOOOUUYHW-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 382.91, ALogP 3.61, HBA 4, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc3ccc(Br)cn3c2Cc2ccccc2C(F)(F)F)cc1
InChIKey: VSTFIIOMWJLJMS-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 = 75500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 445.28, ALogP 6.68, HBA 2, HBD 0, PSA 17.3, QED 0.34
Compound (SMILES): CC1(C)CC(=O)C=C(c2ccc(-c3cnn(Cc4ccccc4)c3)cc2)C1=O
InChIKey: USGLOPIUBPHDDE-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  8340 nM (pChEMBL 5.078999996185303)
Descriptors: MW 370.45, ALogP 4.55, HBA 4, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2c(c1)C(=O)OC2=O.O=C(O)C(F)(F)F
InChIKey: VMMVGPKMUJTFAI-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  265 nM (pChEMBL 6.577000141143799)
Descriptors: MW 466.47, ALogP 1.29, HBA 7, HBD 2, PSA 108.05, QED 0.51
Compound (SMILES): CCOC(=O)c1c(CNc2ccncc2)n(C)c2cc(Br)c(O)cc12.Cl
InChIKey: HLPCUAMGASJOMZ-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 404.26, ALogP 3.83, HBA 6, HBD 2, PSA 76.38, QED 0.63
Compound (SMILES): COc1cccc2sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)nc12
InChIKey: PBGWZYORHVGCGB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 388.45, ALogP 4.79, HBA 5, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])o1
InChIKey: PYJLJEQLGAPESK-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91225 nM (pChEMBL 4.039999961853027)
Descriptors: MW 277.19, ALogP 2.35, HBA 6, HBD 1, PSA 128.52, QED 0.67
Compound (SMILES): Brc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1Br
InChIKey: OKBNCPDNYVDCTG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 463.13, ALogP 5.01, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(Cl)c1)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: BKAGRXHBSFMFIA-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 469.95, ALogP 3.12, HBA 4, HBD 3, PSA 80.47, QED 0.54
Compound (SMILES): COC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1ccc2ccccc2c1
InChIKey: SJZLEVZVFJVRMH-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 = 13849 nM (pChEMBL 4.860000133514404)
Descriptors: MW 388.42, ALogP 3.7, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): O=S(=O)(N=C1C=CC(=NS(=O)(=O)c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: DMYWAKAZWKYTMZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  19140 nM (pChEMBL 4.7179999351501465)
Descriptors: MW 436.51, ALogP 3.61, HBA 4, HBD 0, PSA 93, QED 0.62
Compound (SMILES): COc1ccccc1/C=N/n1c(N)c(C(=O)NC2CCCCC2)c2nc3ccccc3nc21
InChIKey: SWVVRYGJCVMRRQ-JFLMPSFJSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.52, ALogP 4.12, HBA 7, HBD 2, PSA 107.42, QED 0.45
Compound (SMILES): Cc1ccc(Cn2c(/C=C/c3cccnc3)nc3ccccc3c2=O)cc1
InChIKey: NAEBBVWSLPTBMN-OUKQBFOZSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 353.43, ALogP 4.32, HBA 4, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): CCN(CCCNC(=O)Cn1ncc2c3cc(C)ccc3nc-2c1O)Cc1ccccc1
InChIKey: LSPOVUAAADYVDZ-UHFFFAOYSA-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.54, ALogP 3.58, HBA 6, HBD 2, PSA 83.28, QED 0.4
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCc2ccccc2)cc1.CCS(=O)(=O)O
InChIKey: PYGKECRVWWUQAI-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 349.48, ALogP 3.44, HBA 5, HBD 2, PSA 80, QED 0.78
Compound (SMILES): CCCc1nc2c(C)cc(Br)cn2c1Cc1ccc(C)cc1
InChIKey: PYJOVWSQUCOBMY-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 assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 357.3, ALogP 5.26, HBA 2, HBD 0, PSA 17.3, QED 0.62
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)sc2c1CCN(C)C2
InChIKey: XEWAWVPHUYHRCI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 507.63, ALogP 2.57, HBA 8, HBD 1, PSA 105.25, QED 0.62
Compound (SMILES): Oc1ccc(C=NNC(=S)Nc2ccccc2)nc1
InChIKey: GFLMEFXWINCBTI-UHFFFAOYSA-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 = 13003 nM (pChEMBL 4.889999866485596)
Descriptors: MW 272.33, ALogP 2.11, HBA 4, HBD 3, PSA 69.54, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](C)CN2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: QBUJTFNMHCSCFQ-NTISSMGPSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  11 nM (pChEMBL 7.959000110626221)
Descriptors: MW 426.95, ALogP 3.75, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](O)CC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O
InChIKey: LRECIABFFPIQSO-BALPIQRXSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91076 nM (pChEMBL 4.040999889373779)
Descriptors: MW 348.44, ALogP 2.16, HBA 4, HBD 3, PSA 94.83, QED 0.63
Compound (SMILES): CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: IBDOBZYKANAKPP-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.46, ALogP 3.54, HBA 3, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: SAKOVSGMQXGABX-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.36, ALogP 3.04, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=C(Nc1nc2c(F)cccc2s1)c1cccs1
InChIKey: MASADMYAERVUKE-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 278.33, ALogP 3.75, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(C3CCN(CC(O)C(F)(F)F)CC3)[nH]n2)cc1
InChIKey: ZTAUBGGJLHMORZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 7596 nM (pChEMBL 5.119999885559082)
Descriptors: MW 369.39, ALogP 3.19, HBA 4, HBD 2, PSA 61.38, QED 0.85
Compound (SMILES): COc1cccc(-c2cnc3c(NC=O)cc(-c4ccc(N5CCN(C)CC5)cc4)cn23)c1
InChIKey: FSAWBYHXWPKNFM-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 10133 nM (pChEMBL 4.99399995803833)
Descriptors: MW 441.54, ALogP 4, HBA 6, HBD 1, PSA 62.11, QED 0.46
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIKey: HTJSYBVYRWHOLF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67491 nM (pChEMBL 4.171000003814697)
Descriptors: MW 410.48, ALogP 0.86, HBA 7, HBD 0, PSA 124.58, QED 0.73
Compound (SMILES): Clc1ccc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: LZUVHLORMNUQJL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 15810 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.76, ALogP 4.27, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(F)nc1.O=C(O)C(F)(F)F
InChIKey: DQJNKWXHGVJVLT-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 415.44, ALogP 1.52, HBA 5, HBD 2, PSA 77.57, QED 0.72
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)NC(=O)c1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: VOUFVPUFDVIQAM-ZOWNYOTGSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 432.45, ALogP 3.2, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): Nc1c2c(O)nc(O)cc2nn1-c1ccccc1
InChIKey: QDQPFDKWYQPJRB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 79919 nM (pChEMBL 4.099999904632568)
Descriptors: MW 242.24, ALogP 1.41, HBA 6, HBD 3, PSA 97.19, QED 0.6
Compound (SMILES): COc1cccc(C(=O)N2CCC(C(=O)Nc3cccc(Cl)c3)CC2)c1
InChIKey: KEYQNVHJIODANB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 = 333.1 nM (pChEMBL 6.480000019073486)
Descriptors: MW 372.85, ALogP 3.84, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): O=[N+]([O-])c1ccc(COc2ccc(CN3CCCCC3)cc2)cc1
InChIKey: PSICQBIVBYCXDO-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 = 25420 nM (pChEMBL 4.590000152587891)
Descriptors: MW 326.4, ALogP 4.16, HBA 4, HBD 0, PSA 55.61, QED 0.59
Compound (SMILES): C(=N/Nc1ccccc1)\c1c[nH]c2ccccc12
InChIKey: LADNGZSBOPPVGS-GZTJUZNOSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 235.29, ALogP 3.61, HBA 2, HBD 2, PSA 40.18, QED 0.53
Compound (SMILES): C=C1C(=O)[C@]23C[C@H]1CCC2[C@@]1(C)C(C[C@@H]3O)[C@](C)(C(=O)OC)CC[C@@H]1O
InChIKey: QRZRYFAMPKMZQR-LPQNVRAQSA-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 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 362.47, ALogP 2.25, HBA 5, HBD 2, PSA 83.83, QED 0.55
Compound (SMILES): CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChIKey: BMOVQUBVGICXQN-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.59, ALogP 6.2, HBA 4, HBD 2, PSA 93.06, QED 0.43
Compound (SMILES): CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: BAHNEOONBORWPS-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  12915 nM (pChEMBL 4.888999938964844)
Descriptors: MW 357.36, ALogP 2.65, HBA 6, HBD 1, PSA 83.09, QED 0.8
Compound (SMILES): Cc1cccc(-c2nc(/C=C/c3ccccc3)no2)c1
InChIKey: GAOVNGDAHZXQAN-ZHACJKMWSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 262.31, ALogP 4.22, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): OCCOCCn1c(C2CCCN2c2nc(-c3ccc(F)cc3)cs2)nc2cc(C(F)(F)F)ccc21
InChIKey: YADFLQQZONOULV-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 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 520.55, ALogP 5.67, HBA 7, HBD 1, PSA 63.41, QED 0.24
Compound (SMILES): COc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1
InChIKey: BLCWNIGSFBOPQU-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 267.28, ALogP 2.42, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccc(C)cc1
InChIKey: DZQAKRWPHLXVSK-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 441.55, ALogP 6.82, HBA 4, HBD 1, PSA 55.4, QED 0.33
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCc1c[nH]c2ccccc12
InChIKey: XNEBNWCQASTBNC-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  10251 nM (pChEMBL 4.988999843597412)
Descriptors: MW 368.44, ALogP 2.08, HBA 3, HBD 3, PSA 94.3, QED 0.71
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: WIOHKAIFEKLTCA-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  350 nM (pChEMBL 6.455999851226807)
Descriptors: MW 507.43, ALogP 3.76, HBA 4, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3c(=O)n2Cc2ccccc2)cc1OC
InChIKey: FGGWWVOWFBBAQS-FYWRMAATSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 398.46, ALogP 4.63, HBA 5, HBD 0, PSA 53.35, QED 0.48
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)COc1ccccc1.O=C(O)C(F)(F)F
InChIKey: XSMWAUOXTACHBQ-LMOVPXPDSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: PLD1 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  57 nM (pChEMBL 7.24399995803833)
Descriptors: MW 408.5, ALogP 2.55, HBA 5, HBD 2, PSA 79.36, QED 0.63
Compound (SMILES): CCCCN1CC(=O)N2[C@@H]3c4cc(Br)ccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O
InChIKey: QROJOVPXRBNNRL-CIVUBGFFSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.37, ALogP 2.92, HBA 5, HBD 0, PSA 76.15, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: DSYKGVBDZZCIRI-OVCLIPMQSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 346.32, ALogP 1.37, HBA 7, HBD 2, PSA 134.26, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: XYRNLLGNQMROIT-BUVRLJJBSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 403.51, ALogP 4.54, HBA 5, HBD 1, PSA 63.46, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)COc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1
InChIKey: ZVWILPCRIMDKEQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10500 nM (pChEMBL 4.979000091552734)
Descriptors: MW 397.25, ALogP 4.29, HBA 3, HBD 1, PSA 47.56, QED 0.61
Compound (SMILES): C(=Cc1cnc2ccccc2n1)c1ccc2c(c1)OCO2
InChIKey: LGIOSNXCCIPHHL-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 276.3, ALogP 3.53, HBA 4, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)cc1Cl
InChIKey: RMQRHTAARSAOHF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin)
Measurement: IC50 = 3634 nM (pChEMBL 5.440000057220459)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): NC(CSC1(c2ccc(Cl)cc2)c2ccccc2-c2ccccc21)C(=O)O
InChIKey: BZRSNJXOHYRQSB-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 - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  34200 nM (pChEMBL 4.466000080108643)
Descriptors: MW 395.91, ALogP 4.76, HBA 3, HBD 2, PSA 63.32, QED 0.65
Compound (SMILES): Clc1ccc(CNc2ccnc(-c3ccc4[nH]ncc4c3)n2)cc1Cl
InChIKey: ZYPJRFNOUPSZFL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(OC)cc3)n2)cc1
InChIKey: LQZSHPITKSPDLC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Binding affinity to biotinylated Avi-tagged TNKS2
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 409.47, ALogP 3.94, HBA 9, HBD 0, PSA 88.09, QED 0.42
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(NN=C3C(=O)NC(=S)NC3=O)c2)cc1Br
InChIKey: YQZRXEPQAYAWMK-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  5550 nM (pChEMBL 5.25600004196167)
Descriptors: MW 560.84, ALogP 2.6, HBA 8, HBD 4, PSA 137.99, QED 0.3
Compound (SMILES): CC(=O)c1ccc(OCCCC(=O)OCC(=O)Nc2ccc3[nH]c(O)nc3c2)cc1
InChIKey: HIETVJGSEHYEQO-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  16900 nM (pChEMBL 4.771999835968018)
Descriptors: MW 411.41, ALogP 2.81, HBA 7, HBD 3, PSA 130.61, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(C=NN2CCOCC2)s1
InChIKey: DZATWMZTHMRCOI-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  31900 nM (pChEMBL 4.495999813079834)
Descriptors: MW 241.27, ALogP 1.32, HBA 6, HBD 0, PSA 67.97, QED 0.45
Compound (SMILES): Fc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1
InChIKey: PONWCOIADALMOV-IZZDOVSWSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.27, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1
InChIKey: ZAPOLWKWHTVJKA-XSFVSMFZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): Cc1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(=S)Nc4ccccc4)CC3)=C(O)C2)cc1
InChIKey: BAMHBOFMOXNRMS-TURZUDJPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.65, ALogP 4.34, HBA 5, HBD 2, PSA 68.17, QED 0.48
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: VDANGQOCOBTKTG-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 358.4, ALogP 3.41, HBA 6, HBD 1, PSA 86.09, QED 0.78
Compound (SMILES): CC1CNCc2c1oc1ccccc21.Cl
InChIKey: CCFVGHIGVJWVRE-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 189.57 nM (pChEMBL 6.71999979019165)
Descriptors: MW 187.24, ALogP 2.64, HBA 2, HBD 1, PSA 25.17, QED 0.69
Compound (SMILES): NN=C1C(Cl)=C(Cl)C(Cl)=C1Cl
InChIKey: WFSIMDXRURSONJ-UHFFFAOYSA-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 231.9, ALogP 2.69, HBA 2, HBD 1, PSA 38.38, QED 0.51
Compound (SMILES): CC1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C.O=C(O)/C=C/C(=O)O
InChIKey: JJBZYGQNBCNTQB-JCZOAZEHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92354 nM (pChEMBL 4.034999847412109)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: GWTJPQWQEBUCJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 352.84, ALogP 1.89, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): O=C(c1ccoc1)N1CCN(c2cc(-c3cccnc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: SCHSUORMQLNLOX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 484.95, ALogP 4.67, HBA 7, HBD 0, PSA 79.77, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1C(=O)OCC(=O)N1CCC(C)CC1
InChIKey: JFCCKXJYEFCXHV-LVZFUZTISA-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 436.51, ALogP 2.52, HBA 8, HBD 1, PSA 114.73, QED 0.48
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1Cl
InChIKey: QUVOIUNTHBKFTD-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 325.8, ALogP 5.14, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(C)c1
InChIKey: CZKRYECEOUCFGM-RDRPBHBLSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 592.7, ALogP 5.42, HBA 10, HBD 2, PSA 139.06, QED 0.15
Compound (SMILES): COc1ccc2ncccc2c1Cc1c(OC)ccc2ncccc12.O=S(=O)(O)O
InChIKey: WQEMHDJMFOQPIV-UHFFFAOYSA-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  9300 nM (pChEMBL 5.0320000648498535)
Descriptors: MW 330.39, ALogP 4.39, HBA 4, HBD 0, PSA 44.24, QED 0.56
Compound (SMILES): COc1ccccc1NC(=O)c1sc2nc(C)cc(C)c2c1N
InChIKey: QQBGCPDJJLOYKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92526 nM (pChEMBL 4.033999919891357)
Descriptors: MW 327.41, ALogP 3.76, HBA 5, HBD 2, PSA 77.24, QED 0.77
Compound (SMILES): C(=C/c1nc(-c2ccc(N3CCOCC3)cc2)no1)\c1ccccc1
InChIKey: ZSHBCRRCRXUAQI-IZZDOVSWSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 333.39, ALogP 3.74, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): CC(=O)C1CCC2C3CC=C4CC(SC(=N)N)CCC4(C)C3CCC12C.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: WGDGAFGEBJZMBJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 10270 nM (pChEMBL 4.98799991607666)
Descriptors: MW 374.59, ALogP 5.15, HBA 3, HBD 2, PSA 66.94, QED 0.4
Compound (SMILES): Cc1ccc2nc(NCc3ccco3)c(/C=N/Cc3ccco3)c(=O)n2c1
InChIKey: KTEXKYBTXXEILD-CIAFOILYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 362.39, ALogP 3.42, HBA 7, HBD 1, PSA 85.04, QED 0.53
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: JYPPHOIGYXHFIG-LMOVPXPDSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 446.53, ALogP 4.08, HBA 4, HBD 2, PSA 70.13, QED 0.49
Compound (SMILES): O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccc(Cl)cc1
InChIKey: CLTMZTQXUGUMOX-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 9860 nM (pChEMBL 5.010000228881836)
Descriptors: MW 432.91, ALogP 4.27, HBA 6, HBD 3, PSA 107.97, QED 0.41