lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NC(=O)c1ncn2c1c(O)nc1ccc(Br)cc12)c1ccccc1
InChIKey: PZUOKNPKVVNBPO-LLVKDONJSA-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, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 411.26, ALogP 3.84, HBA 5, HBD 2, PSA 79.52, QED 0.54
Compound (SMILES): N#Cc1cccc(-c2nc(/C=C/c3ccc(F)cc3)no2)c1
InChIKey: SRMISBRVUBXVII-RMKNXTFCSA-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 291.29, ALogP 3.92, HBA 4, HBD 0, PSA 62.71, QED 0.73
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(Cl)c1)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YLJKVLONTILJNB-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  165 nM (pChEMBL 6.7829999923706055)
Descriptors: MW 463.97, ALogP 3.05, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(C2CCCCC2)c1
InChIKey: JXGVRKOUPGWANZ-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 = 4839 nM (pChEMBL 5.320000171661377)
Descriptors: MW 221.26, ALogP 3.35, HBA 3, HBD 1, PSA 63.37, QED 0.61
Compound (SMILES): COc1cc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc(OC)c1O
InChIKey: HNPAUHGGUIWVHL-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 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 384.34, ALogP 2.47, HBA 8, HBD 1, PSA 92.68, QED 0.81
Compound (SMILES): COc1ccc(Cc2c(C(C)(C)C)nc3ccc(Cl)cn23)c(C)c1
InChIKey: SEDGLMOQZHOEJZ-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.87, ALogP 5.19, HBA 3, HBD 0, PSA 26.53, QED 0.65
Compound (SMILES): CC(C)(CC(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)CC(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)O
InChIKey: IREDXANSJDRFTR-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 720.46, ALogP 8.45, HBA 6, HBD 4, PSA 132.8, QED 0.13
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Br)cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: NHDLAUKETGEFCG-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54698 nM (pChEMBL 4.26200008392334)
Descriptors: MW 515.4, ALogP 5.18, HBA 4, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C
InChIKey: MAJBLWWTLCZSQT-BLZYYQICSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 448.52, ALogP 2.87, HBA 5, HBD 0, PSA 76.15, QED 0.67
Compound (SMILES): CSc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1
InChIKey: DLKZYRDBYFWFQG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PubChem BioAssay. Dose response for HTS for Beta-2AR agonists via FAP method from Powderset1. (Class of assay: confirmatory) 
Measurement: EC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 410.58, ALogP 4.69, HBA 4, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): CCCc1ccc(OCc2ccc(C(=O)Nc3ccccc3F)cc2)cc1
InChIKey: HMGQQIPUYPURGJ-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 = 85300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 363.43, ALogP 5.61, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: YHYWLFQRDBJDRQ-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  70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 435.5, ALogP 2.47, HBA 4, HBD 3, PSA 80.47, QED 0.58
Compound (SMILES): Cl.c1ccc(C2CNCCc3ccccc32)cc1
InChIKey: LZBVNUZIFAKAQI-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 = 1407 nM (pChEMBL 5.849999904632568)
Descriptors: MW 223.32, ALogP 2.96, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): COc1cccc(-n2nnc3c(N4CCN(C(=O)C(=O)c5c(C)[nH]c6ccccc56)CC4)ncnc32)c1
InChIKey: VWHHSCPMKPKYAE-UHFFFAOYSA-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 496.53, ALogP 2.54, HBA 9, HBD 1, PSA 122.13, QED 0.29
Compound (SMILES): FC(F)(F)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: SOGCLGQZQLUWNI-UFFVCSGVSA-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 303.29, ALogP 4.63, HBA 2, HBD 2, PSA 40.18, QED 0.54
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)NC(=O)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: IFQMMWSVZBMUIB-RSAXXLAASA-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  32 nM (pChEMBL 7.494999885559082)
Descriptors: MW 485.51, ALogP 3.13, HBA 4, HBD 3, PSA 80.47, QED 0.52
Compound (SMILES): CCOc1ccc(-n2c(=S)sc3c(O)nc(SCC(=O)NCC4CCCO4)nc32)cc1
InChIKey: CFEGZGPKCHUVBE-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 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 478.62, ALogP 3.7, HBA 10, HBD 2, PSA 98.5, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1
InChIKey: KPUREKXXPHOJQT-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32755
Assay: Inhibition of Wistar rat liver cytosol HPPD using HPP as substrate assessed as reduction in O2 consumption
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 339.33, ALogP 1.12, HBA 7, HBD 0, PSA 128.49, QED 0.35
Compound (SMILES): CC(C1SC(=S)NC1=O)C1SC(=S)NC1=O
InChIKey: CAXCSMMWQXAWSL-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 292.43, ALogP 0.66, HBA 6, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): CC(C)[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: WOPDUENCQGHJSY-VQIWEWKSSA-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  5600 nM (pChEMBL 5.251999855041504)
Descriptors: MW 456.59, ALogP 4.57, HBA 4, HBD 2, PSA 70.13, QED 0.45
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN-A expressed in Sf9 cells after 60 mins by TR-FRET Assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CSc1ccccc1C)CC2
InChIKey: DBGAIPJYLZULPQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 357.48, ALogP 3.69, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccccc4)ccc3[nH]2)cc1)c1ccccc1
InChIKey: HNFDASCPIUGCNQ-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HDL Counter Assay: 3/24 Cytotox Measured in Cell-Based System Using Plate Reader - 2085-02_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 37768 nM (pChEMBL 4.420000076293945)
Descriptors: MW 432.48, ALogP 5.73, HBA 3, HBD 3, PSA 86.88, QED 0.33
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: RSBOIRZRNUJSKP-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  9750 nM (pChEMBL 5.011000156402588)
Descriptors: MW 431.54, ALogP 1.32, HBA 7, HBD 2, PSA 121.88, QED 0.68
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(N(C)C)cc2)cn2c(-c3ccc(F)cc3)cnc12
InChIKey: AKHKMYWFQIREIE-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 388.45, ALogP 4.83, HBA 4, HBD 1, PSA 49.64, QED 0.54
Compound (SMILES): CN(C)CCOc1ccc2c(c1)C(=O)C(=Cc1ncc([N+](=O)[O-])n1C)C2.O=S(=O)(O)O
InChIKey: QCDIRNSCHKOUIQ-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 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 356.38, ALogP 2.09, HBA 7, HBD 0, PSA 90.5, QED 0.45
Compound (SMILES): CC[C@@H]1CCC[C@@H](O)[C@@H](C)C(=O)O[C@H](C)[C@@H](C)C/C=C(C)/C(OC)=C\C(=O)N(C)C([C@@H](C)CC)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](COC)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)O1
InChIKey: VXNKUFHPWIHJDR-DBQYUIAISA-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 = 82430 nM (pChEMBL 4.079999923706055)
Descriptors: MW 1059.4
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)NC(=O)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: LXQCWWACDWBRQA-RSAXXLAASA-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  31 nM (pChEMBL 7.508999824523926)
Descriptors: MW 462.93, ALogP 3.17, HBA 4, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H]([C@H]5O[C@@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl
InChIKey: DFBKLUNHFCTMDC-PICURKEMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Mibolerone)
Measurement: Ki = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 380.91, ALogP 4.48, HBA 1, HBD 0, PSA 12.53, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](C)CN2CCC(n3c(=O)[nH]c4cc(Br)ccc43)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: LSDMOAKUYGTQAJ-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  7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 471.4, ALogP 3.86, HBA 4, HBD 2, PSA 70.13, QED 0.59
Compound (SMILES): O=C(c1nc(C(F)(F)F)[nH]c1-c1ccccc1)N1CCc2ccccc2C1
InChIKey: FCSLILHEGJBREI-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 = 2765 nM (pChEMBL 5.559999942779541)
Descriptors: MW 371.36, ALogP 4.29, HBA 2, HBD 1, PSA 48.99, QED 0.73
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(C(c2nnnn2-c2ccc3c(c2)OCCO3)C2CC2)CC1
InChIKey: GQCTZPDRDMYTLZ-QPJJXVBHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  75978 nM (pChEMBL 4.11899995803833)
Descriptors: MW 458.57, ALogP 3.22, HBA 8, HBD 0, PSA 68.54, QED 0.54
Compound (SMILES): CCOc1cccc2sc(NC(=O)c3ccc(C#N)cc3)nc12
InChIKey: XCYCJVWFZIOWKE-UHFFFAOYSA-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 323.38, ALogP 3.82, HBA 5, HBD 1, PSA 75.01, QED 0.79
Compound (SMILES): CCCn1c(O)cc(=O)nc1SCC(=O)N1CCc2ccccc2C1
InChIKey: AUJXPCBATNSNMV-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 = 1941 nM (pChEMBL 5.710000038146973)
Descriptors: MW 359.45, ALogP 2.04, HBA 6, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cc2ccccc2c(O)c1O
InChIKey: MAPFDDLIANARRO-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  56760 nM (pChEMBL 4.245999813079834)
Descriptors: MW 205.17, ALogP 2.16, HBA 4, HBD 2, PSA 83.6, QED 0.42
Compound (SMILES): C[C@H](CN1CCC(n2nnc3ccccc32)CC1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: MISYDOKFJFSDCZ-GMUIIQOCSA-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  3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 413.53, ALogP 4.04, HBA 5, HBD 1, PSA 63.05, QED 0.54
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC
InChIKey: FTWODCXGJFVEPI-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 431.47, ALogP 2.98, HBA 7, HBD 2, PSA 119.76, QED 0.56
Compound (SMILES): CCCCCC(=O)OCc1ccc(C2=CC(=O)CC(C)(C)C2=O)cc1
InChIKey: GWMXHGOBZCDQBH-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  6780 nM (pChEMBL 5.169000148773193)
Descriptors: MW 342.44, ALogP 4.26, HBA 4, HBD 0, PSA 60.44, QED 0.55
Compound (SMILES): Nc1cc(SCc2ccc(Cl)cc2Cl)ncn1
InChIKey: IMGZKXLOKPDBDI-UHFFFAOYSA-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 286.19, ALogP 3.66, HBA 4, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): O=CNc1ccc2c3c(cccc13)-c1ccccc1-2
InChIKey: BKTGWQRJOHJHRK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 37060 nM (pChEMBL 4.429999828338623)
Descriptors: MW 245.28, ALogP 4.06, HBA 1, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIKey: JYFUNNPOACMDII-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 435.53, ALogP 1.94, HBA 6, HBD 2, PSA 112.65, QED 0.64
Compound (SMILES): COc1cc(NCCCNC(C)C)c2nccc(C)c2c1
InChIKey: FRJNBBPUGUZFEQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 9710 nM (pChEMBL 5.010000228881836)
Descriptors: MW 287.41, ALogP 3.35, HBA 4, HBD 2, PSA 46.18, QED 0.77
Compound (SMILES): Cc1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: XSRXOWNBVUMUSY-WOJGMQOQSA-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 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 249.32, ALogP 3.92, HBA 2, HBD 2, PSA 40.18, QED 0.54
Compound (SMILES): Nc1nnnn1/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIKey: NIQVUGRQBIXLRJ-AERZKKPOSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.1, ALogP 4.33, HBA 7, HBD 1, PSA 91.21, QED 0.61
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2ccc(F)cc2)CC1
InChIKey: LIHIPJDKYVGEQP-UHFFFAOYSA-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 > 92526 nM (pChEMBL 4.033999919891357)
Descriptors: MW 398.48, ALogP 3.75, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): COc1cc(N(C(C)=O)c2ccc(O)c(C(=O)O)c2)c2ncccc2c1
InChIKey: RWCDTVXBMLSVIX-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 a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  9870 nM (pChEMBL 5.00600004196167)
Descriptors: MW 352.35, ALogP 3.33, HBA 5, HBD 2, PSA 99.96, QED 0.75
Compound (SMILES): O=C1CC(SC(=S)C2CCCC2=O)C(=O)N1
InChIKey: OUJNDHJONCIDSS-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 257.34, ALogP 0.83, HBA 5, HBD 1, PSA 63.24, QED 0.59
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1O
InChIKey: NTXCGRMMYZSAGT-DEDYPNTBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.44, ALogP 2.53, HBA 8, HBD 3, PSA 97.11, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OC1CCN(C(C)C)CC1
InChIKey: IRQYACHFLTWGHT-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 10 uM [3H]choline by [3H]choline uptake assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 415.53, ALogP 3.99, HBA 6, HBD 1, PSA 76.83, QED 0.7
Compound (SMILES): CCc1cc(C(=O)OC)c(NC(=O)CC2SC(N)=NC2=O)s1
InChIKey: JVIXAYVAZGZMCB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 341.41, ALogP 1.38, HBA 7, HBD 2, PSA 110.85, QED 0.78
Compound (SMILES): COc1cccc(-c2nc(/C=C/c3ccccc3)no2)c1
InChIKey: NYHATSLDBIATMM-ZHACJKMWSA-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 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 278.31, ALogP 3.92, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2c1
InChIKey: JYEMNXSXHHNATN-UHFFFAOYSA-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 342.38, ALogP 3.33, HBA 6, HBD 1, PSA 69.68, QED 0.79
Compound (SMILES): N#Cc1cccc(-c2nc(/C=C/c3ccc(F)cc3)no2)c1
InChIKey: SRMISBRVUBXVII-RMKNXTFCSA-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 291.29, ALogP 3.92, HBA 4, HBD 0, PSA 62.71, QED 0.73
Compound (SMILES): COc1cc(C2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc(OC)c1O
InChIKey: HNPAUHGGUIWVHL-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 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 384.34, ALogP 2.47, HBA 8, HBD 1, PSA 92.68, QED 0.81
Compound (SMILES): COc1ccc(Cc2c(C(C)(C)C)nc3ccc(Cl)cn23)c(C)c1
InChIKey: SEDGLMOQZHOEJZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.87, ALogP 5.19, HBA 3, HBD 0, PSA 26.53, QED 0.65
Compound (SMILES): CC(C)(CC(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)CC(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)O
InChIKey: IREDXANSJDRFTR-UHFFFAOYSA-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 720.46, ALogP 8.45, HBA 6, HBD 4, PSA 132.8, QED 0.13
Compound (SMILES): CCCc1ccc(OCc2ccc(C(=O)Nc3ccccc3F)cc2)cc1
InChIKey: HMGQQIPUYPURGJ-UHFFFAOYSA-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 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 363.43, ALogP 5.61, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): COc1cccc(-n2nnc3c(N4CCN(C(=O)C(=O)c5c(C)[nH]c6ccccc56)CC4)ncnc32)c1
InChIKey: VWHHSCPMKPKYAE-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 496.53, ALogP 2.54, HBA 9, HBD 1, PSA 122.13, QED 0.29
Compound (SMILES): FC(F)(F)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: SOGCLGQZQLUWNI-UFFVCSGVSA-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 303.29, ALogP 4.63, HBA 2, HBD 2, PSA 40.18, QED 0.54
Compound (SMILES): CC(C1SC(=S)NC1=O)C1SC(=S)NC1=O
InChIKey: CAXCSMMWQXAWSL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.43, ALogP 0.66, HBA 6, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of ErbB1 relative to control
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccccc4)ccc3[nH]2)cc1)c1ccccc1
InChIKey: HNFDASCPIUGCNQ-UHFFFAOYSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of Plasmodium falciparum SUB1
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.48, ALogP 5.73, HBA 3, HBD 3, PSA 86.88, QED 0.33
Compound (SMILES): CC[C@@H]1CCC[C@@H](O)[C@@H](C)C(=O)O[C@H](C)[C@@H](C)C/C=C(C)/C(OC)=C\C(=O)N(C)C([C@@H](C)CC)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](COC)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)O1
InChIKey: VXNKUFHPWIHJDR-DBQYUIAISA-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 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 1059.4
Compound (SMILES): ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H]([C@H]5O[C@@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl
InChIKey: DFBKLUNHFCTMDC-PICURKEMSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: DRUGMATRIX: Protein Serine/Threonine Kinase, p38alpha enzyme inhibition (substrate: Myelin Basic Protein)
Measurement: IC50 = 43193 nM (pChEMBL 4.369999885559082)
Descriptors: MW 380.91, ALogP 4.48, HBA 1, HBD 0, PSA 12.53, QED 0.34
Compound (SMILES): CCOc1cccc2sc(NC(=O)c3ccc(C#N)cc3)nc12
InChIKey: XCYCJVWFZIOWKE-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 323.38, ALogP 3.82, HBA 5, HBD 1, PSA 75.01, QED 0.79
Compound (SMILES): O=[N+]([O-])c1cc2ccccc2c(O)c1O
InChIKey: MAPFDDLIANARRO-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 205.17, ALogP 2.16, HBA 4, HBD 2, PSA 83.6, QED 0.42
Compound (SMILES): COc1cc(NCCCNC(C)C)c2nccc(C)c2c1
InChIKey: FRJNBBPUGUZFEQ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.41, ALogP 3.35, HBA 4, HBD 2, PSA 46.18, QED 0.77
Compound (SMILES): Cc1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: XSRXOWNBVUMUSY-WOJGMQOQSA-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 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 249.32, ALogP 3.92, HBA 2, HBD 2, PSA 40.18, QED 0.54
Compound (SMILES): Nc1nnnn1/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIKey: NIQVUGRQBIXLRJ-AERZKKPOSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.1, ALogP 4.33, HBA 7, HBD 1, PSA 91.21, QED 0.61
Compound (SMILES): COc1cc(N(C(C)=O)c2ccc(O)c(C(=O)O)c2)c2ncccc2c1
InChIKey: RWCDTVXBMLSVIX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.35, ALogP 3.33, HBA 5, HBD 2, PSA 99.96, QED 0.75
Compound (SMILES): O=C1CC(SC(=S)C2CCCC2=O)C(=O)N1
InChIKey: OUJNDHJONCIDSS-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  3212 nM (pChEMBL 5.493000030517578)
Descriptors: MW 257.34, ALogP 0.83, HBA 5, HBD 1, PSA 63.24, QED 0.59
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1O
InChIKey: NTXCGRMMYZSAGT-DEDYPNTBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.44, ALogP 2.53, HBA 8, HBD 3, PSA 97.11, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OC1CCN(C(C)C)CC1
InChIKey: IRQYACHFLTWGHT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.53, ALogP 3.99, HBA 6, HBD 1, PSA 76.83, QED 0.7
Compound (SMILES): CCc1cc(C(=O)OC)c(NC(=O)CC2SC(N)=NC2=O)s1
InChIKey: JVIXAYVAZGZMCB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 341.41, ALogP 1.38, HBA 7, HBD 2, PSA 110.85, QED 0.78
Compound (SMILES): COc1cccc(-c2nc(/C=C/c3ccccc3)no2)c1
InChIKey: NYHATSLDBIATMM-ZHACJKMWSA-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 278.31, ALogP 3.92, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2c1
InChIKey: JYEMNXSXHHNATN-UHFFFAOYSA-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 342.38, ALogP 3.33, HBA 6, HBD 1, PSA 69.68, QED 0.79
Compound (SMILES): N#Cc1cccc(-c2nc(/C=C/c3ccc(F)cc3)no2)c1
InChIKey: SRMISBRVUBXVII-RMKNXTFCSA-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 291.29, ALogP 3.92, HBA 4, HBD 0, PSA 62.71, QED 0.73
Compound (SMILES): CC(C)(CC(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)CC(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)O
InChIKey: IREDXANSJDRFTR-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 720.46, ALogP 8.45, HBA 6, HBD 4, PSA 132.8, QED 0.13
Compound (SMILES): CCCc1ccc(OCc2ccc(C(=O)Nc3ccccc3F)cc2)cc1
InChIKey: HMGQQIPUYPURGJ-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 = 70300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 363.43, ALogP 5.61, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): COc1cccc(-n2nnc3c(N4CCN(C(=O)C(=O)c5c(C)[nH]c6ccccc56)CC4)ncnc32)c1
InChIKey: VWHHSCPMKPKYAE-UHFFFAOYSA-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 496.53, ALogP 2.54, HBA 9, HBD 1, PSA 122.13, QED 0.29
Compound (SMILES): FC(F)(F)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: SOGCLGQZQLUWNI-UFFVCSGVSA-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 303.29, ALogP 4.63, HBA 2, HBD 2, PSA 40.18, QED 0.54
Compound (SMILES): CC(C1SC(=S)NC1=O)C1SC(=S)NC1=O
InChIKey: CAXCSMMWQXAWSL-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  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 292.43, ALogP 0.66, HBA 6, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) assessed as reduction in phosphorylation of coumarin and fluorescein-labeled FRET peptide substrate incubated for 1 hr by Z-Lyte assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): CC[C@@H]1CCC[C@@H](O)[C@@H](C)C(=O)O[C@H](C)[C@@H](C)C/C=C(C)/C(OC)=C\C(=O)N(C)C([C@@H](C)CC)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](COC)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)O1
InChIKey: VXNKUFHPWIHJDR-DBQYUIAISA-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 = 57600 nM (pChEMBL 4.239999771118164)
Descriptors: MW 1059.4
Compound (SMILES): CCOc1cccc2sc(NC(=O)c3ccc(C#N)cc3)nc12
InChIKey: XCYCJVWFZIOWKE-UHFFFAOYSA-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 323.38, ALogP 3.82, HBA 5, HBD 1, PSA 75.01, QED 0.79
Compound (SMILES): O=[N+]([O-])c1cc2ccccc2c(O)c1O
InChIKey: MAPFDDLIANARRO-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 205.17, ALogP 2.16, HBA 4, HBD 2, PSA 83.6, QED 0.42
Compound (SMILES): COc1cc(NCCCNC(C)C)c2nccc(C)c2c1
InChIKey: FRJNBBPUGUZFEQ-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  49590 nM (pChEMBL 4.304999828338623)
Descriptors: MW 287.41, ALogP 3.35, HBA 4, HBD 2, PSA 46.18, QED 0.77
Compound (SMILES): Cc1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: XSRXOWNBVUMUSY-WOJGMQOQSA-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 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 249.32, ALogP 3.92, HBA 2, HBD 2, PSA 40.18, QED 0.54
Compound (SMILES): Nc1nnnn1/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIKey: NIQVUGRQBIXLRJ-AERZKKPOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.1, ALogP 4.33, HBA 7, HBD 1, PSA 91.21, QED 0.61
Compound (SMILES): COc1cc(N(C(C)=O)c2ccc(O)c(C(=O)O)c2)c2ncccc2c1
InChIKey: RWCDTVXBMLSVIX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 20070 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.35, ALogP 3.33, HBA 5, HBD 2, PSA 99.96, QED 0.75
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1O
InChIKey: NTXCGRMMYZSAGT-DEDYPNTBSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 2233.4 nM (pChEMBL 5.650000095367432)
Descriptors: MW 368.44, ALogP 2.53, HBA 8, HBD 3, PSA 97.11, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OC1CCN(C(C)C)CC1
InChIKey: IRQYACHFLTWGHT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.53, ALogP 3.99, HBA 6, HBD 1, PSA 76.83, QED 0.7
Compound (SMILES): COc1cccc(-c2nc(/C=C/c3ccccc3)no2)c1
InChIKey: NYHATSLDBIATMM-ZHACJKMWSA-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 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 278.31, ALogP 3.92, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): CC(C1SC(=S)NC1=O)C1SC(=S)NC1=O
InChIKey: CAXCSMMWQXAWSL-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, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 292.43, ALogP 0.66, HBA 6, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovirus infected sf9 cells using poly(4:1 Glu,Tyr) as substrate by ADP-Glo kinase assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47