lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nccc1C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: FZMXNJRTMZKPSO-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 283.37, ALogP 2.52, HBA 3, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): CC(=CCOc1ccc2ccc(=O)oc2c1)C1=CC(=O)C(C)(C)O1
InChIKey: OUTLLBZGJYDUQE-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 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.35, ALogP 3.38, HBA 5, HBD 0, PSA 65.74, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)c(C)c1
InChIKey: QRJFVUMASPPICF-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  10750.1 nM (pChEMBL 4.968999862670898)
Descriptors: MW 399.52, ALogP 3.81, HBA 4, HBD 2, PSA 87.63, QED 0.82
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1ccsc1
InChIKey: OEDQBYNDANPZDQ-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Ic1ccccc1-c1nc(/C=C/c2ccccc2)no1
InChIKey: GXGRRRODINOPHB-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.18, ALogP 4.51, HBA 3, HBD 0, PSA 38.92, QED 0.63
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc3sc(NCc4ccc5c(c4)OCO5)nn23)c1
InChIKey: SYUGUGXKGBKAPY-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 421.48, ALogP 3.5, HBA 8, HBD 1, PSA 80.99, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1ccc(Cl)cc1
InChIKey: BBDZVBFXSFOJBZ-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 polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 386.84, ALogP 3.59, HBA 4, HBD 2, PSA 76.66, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(Nc3ncn[nH]3)nc(=O)n1CC2
InChIKey: QFWNFPDMIWXIPK-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 340.34, ALogP 1.35, HBA 8, HBD 2, PSA 106.95, QED 0.74
Compound (SMILES): CN(CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: YHNMETQNGDSPKI-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  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.54, ALogP 3.89, HBA 4, HBD 1, PSA 61.34, QED 0.52
Compound (SMILES): Cc1c(NC(=S)NC(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: CTXIVQGCXFTTEO-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  11963 nM (pChEMBL 4.921999931335449)
Descriptors: MW 400.89, ALogP 3.26, HBA 5, HBD 2, PSA 68.06, QED 0.66
Compound (SMILES): NC(Cc1ccc(Cl)cc1)c1csc(Nc2ccc(-c3ccccc3)nn2)n1
InChIKey: KBEXEGFUBSBHJH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89177 nM (pChEMBL 4.050000190734863)
Descriptors: MW 407.93, ALogP 5.24, HBA 6, HBD 2, PSA 76.72, QED 0.46
Compound (SMILES): Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIKey: OORLZFUTLGXMEF-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase, chloroplastic (SINGLE PROTEIN), Nicotiana tabacum
UniProt: O24163
Assay: Inhibition of Nicotiana tabacum (tobacco) recombinant PPO assessed as protoporphyrinogen IX formation at room temperature by fluorimetric assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 387.2, ALogP 2.42, HBA 6, HBD 1, PSA 85.99, QED 0.87
Compound (SMILES): COc1ccc(-c2[nH]nc3nc(N4CCN(C(=O)c5ccoc5)CC4)cc(C(F)(F)F)c23)cc1
InChIKey: HCGIAWLZAHTREB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay..   (Class of assay: confirmatory) 
Measurement: EC50 = 0.01727 nM (pChEMBL 10.760000228881836)
Descriptors: MW 471.44, ALogP 4.21, HBA 6, HBD 1, PSA 87.49, QED 0.48
Compound (SMILES): COC(=O)[C@]1(C)N[C@H](CN(C)C(C)=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIKey: SGBVLQSZTAAQHU-ULZFUIHBSA-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 screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67525 nM (pChEMBL 4.171000003814697)
Descriptors: MW 387.44, ALogP 0.17, HBA 6, HBD 1, PSA 96.02, QED 0.57
Compound (SMILES): c1cncc(CNc2ccnc(-c3ccc4[nH]ncc4c3)n2)c1
InChIKey: YCEAZZWLNZYSCL-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 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CSc1nnc(CCC(=O)O)c(O)n1
InChIKey: LPDUJOWAIDCACE-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 390.47, ALogP 2.45, HBA 7, HBD 3, PSA 125.3, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1
InChIKey: KCAQXQALXBRBLO-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 366.47, ALogP 4.26, HBA 6, HBD 1, PSA 78.67, QED 0.54
Compound (SMILES): CCCCCCCCCCCC1NC(N)=NC(CCCO)=C1C(=O)OC
InChIKey: BWFIOIDJTVTWPS-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 = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 367.53, ALogP 3.39, HBA 6, HBD 3, PSA 96.94, QED 0.32
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3O)C2=O)cc1OC
InChIKey: YPMRRCXXBQIQTK-YVLHZVERSA-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 414.44, ALogP 3.08, HBA 7, HBD 2, PSA 105.17, QED 0.55
Compound (SMILES): O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CCN(c2ccccc2)CC1
InChIKey: MCJSGHHFKCRZKI-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  12200 nM (pChEMBL 4.914000034332275)
Descriptors: MW 404.47, ALogP 3.01, HBA 5, HBD 0, PSA 62.99, QED 0.63
Compound (SMILES): COc1cc(-c2cnc3c(NC=O)cc(-c4cccc(NC(C)=O)c4)cn23)cc(OC)c1OC
InChIKey: OTFHCHAOKVGXDR-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 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 460.49, ALogP 4.22, HBA 7, HBD 2, PSA 103.19, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc(C=CC=Cc2ccccc2)cc1
InChIKey: WDTUTMRHOVLEAN-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 251.29, ALogP 4.32, HBA 2, HBD 0, PSA 43.14, QED 0.46
Compound (SMILES): O=C(Nc1cc2c(cc1Cl)-c1ccc([N+](=O)[O-])cc1C2=NO)C(F)(F)F
InChIKey: AMEQBBSTQFLCDZ-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 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 385.69, ALogP 3.96, HBA 5, HBD 2, PSA 104.83, QED 0.4
Compound (SMILES): CCn1cnnc1SCC(=O)Nc1cc2c(cc1C#N)OCO2
InChIKey: WOZMESKINFTDJM-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  7437 nM (pChEMBL 5.129000186920166)
Descriptors: MW 331.36, ALogP 1.63, HBA 8, HBD 1, PSA 102.06, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nn3c(-c4cccc(OC(F)(F)F)c4)cnc3s2)cc1
InChIKey: FELMWJJDHOMIKH-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  4658 nM (pChEMBL 5.331999778747559)
Descriptors: MW 483.5, ALogP 3.66, HBA 8, HBD 2, PSA 111.61, QED 0.42
Compound (SMILES): CCOc1ccc(CCN2C(=S)N([C@@H](Cc3ccc(O)cc3)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3CC(C)C)C[C@@H]2Cc2ccc(O)cc2)cc1
InChIKey: ALEFYJITYVGOBP-WISKXVKBSA-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 = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 730.06, ALogP 6.23, HBA 6, HBD 3, PSA 74.68, QED 0.15
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cccc(F)c1.O=C(O)C(F)(F)F
InChIKey: BEMZPUWTWYYFKI-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  24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 414.46, ALogP 2.12, HBA 4, HBD 2, PSA 64.68, QED 0.79
Compound (SMILES): Cc1cccc(N2CCN(CC(O)COc3ccc4ccccc4c3)CC2)c1
InChIKey: UQXRWFYIVPGOFJ-UHFFFAOYSA-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  76042 nM (pChEMBL 4.11899995803833)
Descriptors: MW 376.5, ALogP 3.71, HBA 4, HBD 1, PSA 35.94, QED 0.71
Compound (SMILES): Clc1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1
InChIKey: PHNXNPZJZWLACS-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 = 26020 nM (pChEMBL 4.579999923706055)
Descriptors: MW 339.78, ALogP 4.14, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCc1ccc(F)cc1
InChIKey: OADKNQYHZBAGPD-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  6400 nM (pChEMBL 5.193999767303467)
Descriptors: MW 322.25, ALogP 1.8, HBA 6, HBD 1, PSA 111.68, QED 0.49
Compound (SMILES): CC/C(=C\c1ccc(Cl)cc1)c1ccncc1
InChIKey: AOAIMWZHKDELLZ-ACCUITESSA-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 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 243.74, ALogP 4.69, HBA 1, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)cc1Cl
InChIKey: VFCMTPJMDJVWMH-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.86, ALogP 3.75, HBA 5, HBD 2, PSA 76.12, QED 0.65
Compound (SMILES): Fc1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: GDVXBXRWLCQFNJ-ZVHZXABRSA-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 343.41, ALogP 5.27, HBA 3, HBD 1, PSA 29.32, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)ccc(Cl)c3s2)cc1
InChIKey: NVOXCOFCPZJSKO-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 437.97, ALogP 4.54, HBA 5, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)cc1C
InChIKey: GMDOEFOJWPBPDI-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 413.46, ALogP 1.02, HBA 10, HBD 2, PSA 141.55, QED 0.45
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cc(SCCC(=O)O)c(O)c3ccccc23)cc1C
InChIKey: KXENAUPGZZIEGO-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 = 9900 nM (pChEMBL 5)
Descriptors: MW 445.56, ALogP 4.84, HBA 5, HBD 3, PSA 103.7, QED 0.36
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C(O)/C=C\C(=O)O
InChIKey: FQRHOOHLUYHMGG-BTJKTKAUSA-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 326.47, ALogP 4.44, HBA 4, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: VWSDHWLEPIAZBT-IWIPYMOSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.61, ALogP 3.67, HBA 5, HBD 3, PSA 98.82, QED 0.29
Compound (SMILES): COc1ccc(C(=O)NCc2cnn(C)c2C)cc1OC1CCN(C(C)C)CC1
InChIKey: RXWXOMFJRAEDCG-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  2375.3 nM (pChEMBL 5.624000072479248)
Descriptors: MW 400.52, ALogP 2.92, HBA 6, HBD 1, PSA 68.62, QED 0.77
Compound (SMILES): NC(=S)NN=Cc1nccc2c(C(F)(F)C(F)(F)C(F)(F)F)cccc12
InChIKey: IYJACKLHQZCAOV-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 = 1523 nM (pChEMBL 5.820000171661377)
Descriptors: MW 398.31, ALogP 3.69, HBA 3, HBD 2, PSA 63.3, QED 0.36
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cc(C)cs3)sc2c1
InChIKey: SQWILUJSHXZIGV-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 330.48, ALogP 5.26, HBA 4, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): COC(=O)c1nn(-c2ccccc2)c2c1C(c1ccc(OC)cc1)(C(F)(F)F)N/C(=N\c1ccc(C)cc1)O2
InChIKey: RVWMLMKRZYXLHK-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 536.51, ALogP 5.45, HBA 7, HBD 1, PSA 86.97, QED 0.34
Compound (SMILES): CC(=O)OC1CCC2(C)C(CCC3C4CC=C(C(C)=O)C4(C)OC(=O)CC32)C1
InChIKey: RZDJJWQUCPCDTP-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  1120 nM (pChEMBL 5.951000213623047)
Descriptors: MW 388.5, ALogP 3.99, HBA 5, HBD 0, PSA 69.67, QED 0.67
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)C1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: OYUXWNHSCZDAOS-WHDJBOALSA-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  14490 nM (pChEMBL 4.839000225067139)
Descriptors: MW 418.54, ALogP 3.27, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)N(c1ccccc1)c1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIKey: JTYMLOMKQQLUFR-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  7210 nM (pChEMBL 5.142000198364258)
Descriptors: MW 423.5, ALogP 5.29, HBA 6, HBD 1, PSA 101.26, QED 0.44
Compound (SMILES): COc1ccc(CCC(=O)Nc2ccc(-c3noc(/C=C/c4ccccc4)n3)cc2)cc1
InChIKey: DTBBYQOWPCLNFI-VCHYOVAHSA-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 425.49, ALogP 5.49, HBA 5, HBD 1, PSA 77.25, QED 0.4
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: MJRPVKBBGKMBST-FERBBOLQSA-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  300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 478.54, ALogP 3.66, HBA 4, HBD 2, PSA 64.68, QED 0.59
Compound (SMILES): O=c1c2ccccc2nc(/C=C\c2ccccc2Cl)n1Cc1ccccc1
InChIKey: DQZRVUIYEHKYDN-PFONDFGASA-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 372.86, ALogP 5.27, HBA 3, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): O=C(NCCN1CCC(C(=O)NCC2CC2)CC1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: PJHSYDJXFHSIHN-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  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.5, ALogP 2.81, HBA 3, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): COc1cc(-c2cnc3c(NC=O)cc(-c4cccc(C(=O)NCCN(C)C)c4)cn23)cc(OC)c1OC
InChIKey: UQZSUUYOFKMTNU-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  8570 nM (pChEMBL 5.066999912261963)
Descriptors: MW 517.59, ALogP 3.55, HBA 8, HBD 2, PSA 106.43, QED 0.29
Compound (SMILES): O=C1NC(=O)C(Nc2ccccc2)C(=O)N1
InChIKey: DXFUYLCZFPJMIS-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  22500 nM (pChEMBL 4.6479997634887695)
Descriptors: MW 219.2, ALogP -0.17, HBA 4, HBD 3, PSA 87.3, QED 0.6
Compound (SMILES): CCN(C(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1C)c1nc2ccccc2s1
InChIKey: JZBMCLBFZNFOJY-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 431.58, ALogP 4.3, HBA 5, HBD 0, PSA 70.58, QED 0.56
Compound (SMILES): Nc1nc(N)c2cc([N+](=O)[O-])ccc2n1
InChIKey: YZMJNZRTRWPJFY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Binding affinity to Leishmania major DHFR
Measurement: Kd = 15810 nM (pChEMBL 4.800000190734863)
Descriptors: MW 205.18, ALogP 0.7, HBA 6, HBD 2, PSA 120.96, QED 0.52
Compound (SMILES): COCc1c(C(=O)Nc2nc3ccc(C)cc3s2)sc2cccc(F)c12
InChIKey: SYQDAQMLOUYVSA-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 386.47, ALogP 5.36, HBA 5, HBD 1, PSA 51.22, QED 0.51
Compound (SMILES): Cn1c(=O)n(C2CCN(CCNC(=O)c3ccc4ccccc4c3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: JKHGBXHQWTYKSZ-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  1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 428.54, ALogP 3.56, HBA 5, HBD 1, PSA 59.27, QED 0.53
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.O
InChIKey: PGHSKTKIQIBATG-ZAAWVBGYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): CC(=O)c1cccc(-c2ccnc3c2CC(C(=O)Nc2cccc(OC(F)(F)F)c2)O3)c1
InChIKey: AJFNOQACQPVCHG-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  6270 nM (pChEMBL 5.203000068664551)
Descriptors: MW 442.39, ALogP 4.79, HBA 5, HBD 1, PSA 77.52, QED 0.58
Compound (SMILES): Cn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: JKOXOGKONBCNPK-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 351.43, ALogP 1.77, HBA 5, HBD 1, PSA 92.5, QED 0.89
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccc(OC(F)F)cc1)C(C#N)=C(N)O2
InChIKey: SUVYRQXFEPVYTA-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 394.38, ALogP 4, HBA 6, HBD 1, PSA 86.09, QED 0.72
Compound (SMILES): O=C(O)c1cccc2c1Cc1cc(Cl)ccc1-2
InChIKey: WPZAKZHZWYRFLD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 244.68, ALogP 3.61, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(C(C)C)cc4s3)cc2)C1
InChIKey: XLMMLQBXSMDFBT-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 471.65, ALogP 5.34, HBA 5, HBD 1, PSA 79.37, QED 0.54
Compound (SMILES): FC(F)(F)c1cccc(CN2CCN(c3ncccn3)CC2)c1
InChIKey: RBCPRQOAWQLMTN-UHFFFAOYSA-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  4157 nM (pChEMBL 5.38100004196167)
Descriptors: MW 322.33, ALogP 2.82, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1O
InChIKey: NDZLCFZIVTYPPG-FRKPEAEDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 beta Activity Measured in Biochemical System Using Microfluidics - 2063-05_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 318.29, ALogP 2.16, HBA 8, HBD 2, PSA 119.11, QED 0.48
Compound (SMILES): Cc1ccc(N2C(=S)SC3CS(=O)(=O)CC32)cc1
InChIKey: QYFLTWYPVSSONI-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  100000 nM (pChEMBL 4)
Descriptors: MW 299.44, ALogP 2, HBA 4, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): COc1cc(CN2c3ccccc3C(=O)CS2(=O)=O)cc(OC)c1
InChIKey: DOYAFDHFPWULLP-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.39, ALogP 2.24, HBA 5, HBD 0, PSA 72.91, QED 0.85
Compound (SMILES): O=C(CN1C(=O)CSC1=O)N1CCc2ccccc2C1
InChIKey: QLDKXRHHYSPMQK-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  10600 nM (pChEMBL 4.974999904632568)
Descriptors: MW 290.34, ALogP 1.27, HBA 4, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): Fc1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: UDJPONGMKOTMMB-VCHYOVAHSA-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 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 253.28, ALogP 3.75, HBA 2, HBD 2, PSA 40.18, QED 0.54
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1sccc1Cl
InChIKey: JIFQARCSCBNIIB-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 329.23, ALogP 4.92, HBA 4, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1ccsc1
InChIKey: OEDQBYNDANPZDQ-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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Ic1ccccc1-c1nc(/C=C/c2ccccc2)no1
InChIKey: GXGRRRODINOPHB-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 374.18, ALogP 4.51, HBA 3, HBD 0, PSA 38.92, QED 0.63
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc3sc(NCc4ccc5c(c4)OCO5)nn23)c1
InChIKey: SYUGUGXKGBKAPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo™ Kinase Assay: The ADP-Glo™ Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris·HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature. The reactions are terminated by addition of 5 microliters of the ADP-Glo™ Reagent component of the ADP-Glo™ Kinase Assay kit to each well. The ADP-Glo™ Reagent comprises an ATP-dependent adenylate cyclase, an inorganic pyrophosphatase and an excess of staurosporine. The adenylate cyclase converts the remaining ATP to cAMP and pyrophospahte, the pyrophosphatase converts the pyrophosphate to phosphate and the staurosporine inhibits the activity of the FYN kinase, the net effect is to remove all residual ATP while preserving the ADP produced by FYN kinase. The terminated reactions are incubated for 40 minutes at room temperature, prior to addition of the Kinase Detection Reagent component of the ADP-Glo Kinase Assay kit to each well. The Kinase Detection Reagent comprises pyruvate kinase, phosphoenol pyruvate (PEP), luciferin and luciferase. The pyruvate kinase converts PEP to pyruvate and in the process generates ATP from the residual ADP present in the terminated reaction. The ATP is then consumed by the luciferase catalyzed, light emitting conversion of luciferin to oxyluciferin producing AMP, pyrophosphate and CO2. The emitted light was measured on an Envion Luminometer to determine the relative activity of the FYN kinase in each well. A 10 point dose-response curve for each potential FYN kinase inhibitor dilution series was used to determine the IC50, of each compound. Details of the analysis, including assay procedures and representative dilution schema for measuring kinase inhibitors are presented in the Technical Manual accompanying the ADP-Glo™ Kinase Assay kit (Doc. TM313, Promega Corp.) as well as U.S. Pat. Nos. 8,183,007 and 8,802,411, the contents of which are incorporated herein, in their entirety.
Measurement: IC50 = 1926 nM (pChEMBL 5.710000038146973)
Descriptors: MW 421.48, ALogP 3.5, HBA 8, HBD 1, PSA 80.99, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1ccc(Cl)cc1
InChIKey: BBDZVBFXSFOJBZ-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  15700 nM (pChEMBL 4.803999900817871)
Descriptors: MW 386.84, ALogP 3.59, HBA 4, HBD 2, PSA 76.66, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(Nc3ncn[nH]3)nc(=O)n1CC2
InChIKey: QFWNFPDMIWXIPK-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) - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 340.34, ALogP 1.35, HBA 8, HBD 2, PSA 106.95, QED 0.74
Compound (SMILES): CN(CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: YHNMETQNGDSPKI-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  2060 nM (pChEMBL 5.685999870300293)
Descriptors: MW 428.54, ALogP 3.89, HBA 4, HBD 1, PSA 61.34, QED 0.52
Compound (SMILES): Cc1c(NC(=S)NC(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: CTXIVQGCXFTTEO-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
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 inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35889 nM (pChEMBL 4.445000171661377)
Descriptors: MW 400.89, ALogP 3.26, HBA 5, HBD 2, PSA 68.06, QED 0.66
Compound (SMILES): Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIKey: OORLZFUTLGXMEF-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 387.2, ALogP 2.42, HBA 6, HBD 1, PSA 85.99, QED 0.87
Compound (SMILES): c1cncc(CNc2ccnc(-c3ccc4[nH]ncc4c3)n2)c1
InChIKey: YCEAZZWLNZYSCL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CSc1nnc(CCC(=O)O)c(O)n1
InChIKey: LPDUJOWAIDCACE-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 390.47, ALogP 2.45, HBA 7, HBD 3, PSA 125.3, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1
InChIKey: KCAQXQALXBRBLO-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 366.47, ALogP 4.26, HBA 6, HBD 1, PSA 78.67, QED 0.54
Compound (SMILES): CCCCCCCCCCCC1NC(N)=NC(CCCO)=C1C(=O)OC
InChIKey: BWFIOIDJTVTWPS-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 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.53, ALogP 3.39, HBA 6, HBD 3, PSA 96.94, QED 0.32
Compound (SMILES): O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CCN(c2ccccc2)CC1
InChIKey: MCJSGHHFKCRZKI-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  8680 nM (pChEMBL 5.060999870300293)
Descriptors: MW 404.47, ALogP 3.01, HBA 5, HBD 0, PSA 62.99, QED 0.63
Compound (SMILES): COc1cc(-c2cnc3c(NC=O)cc(-c4cccc(NC(C)=O)c4)cn23)cc(OC)c1OC
InChIKey: OTFHCHAOKVGXDR-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 = 52140 nM (pChEMBL 4.28000020980835)
Descriptors: MW 460.49, ALogP 4.22, HBA 7, HBD 2, PSA 103.19, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc(C=CC=Cc2ccccc2)cc1
InChIKey: WDTUTMRHOVLEAN-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 251.29, ALogP 4.32, HBA 2, HBD 0, PSA 43.14, QED 0.46
Compound (SMILES): O=C(Nc1cc2c(cc1Cl)-c1ccc([N+](=O)[O-])cc1C2=NO)C(F)(F)F
InChIKey: AMEQBBSTQFLCDZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 385.69, ALogP 3.96, HBA 5, HBD 2, PSA 104.83, QED 0.4
Compound (SMILES): CCn1cnnc1SCC(=O)Nc1cc2c(cc1C#N)OCO2
InChIKey: WOZMESKINFTDJM-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
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 inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35866 nM (pChEMBL 4.445000171661377)
Descriptors: MW 331.36, ALogP 1.63, HBA 8, HBD 1, PSA 102.06, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nn3c(-c4cccc(OC(F)(F)F)c4)cnc3s2)cc1
InChIKey: FELMWJJDHOMIKH-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  6961 nM (pChEMBL 5.1570000648498535)
Descriptors: MW 483.5, ALogP 3.66, HBA 8, HBD 2, PSA 111.61, QED 0.42
Compound (SMILES): CCOc1ccc(CCN2C(=S)N([C@@H](Cc3ccc(O)cc3)CN3CCC[C@@H]3CN3C(=S)NC[C@@H]3CC(C)C)C[C@@H]2Cc2ccc(O)cc2)cc1
InChIKey: ALEFYJITYVGOBP-WISKXVKBSA-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 > 69473 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 730.06, ALogP 6.23, HBA 6, HBD 3, PSA 74.68, QED 0.15
Compound (SMILES): Clc1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1
InChIKey: PHNXNPZJZWLACS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 9284 nM (pChEMBL 5.03000020980835)
Descriptors: MW 339.78, ALogP 4.14, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCc1ccc(F)cc1
InChIKey: OADKNQYHZBAGPD-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 40740 nM (pChEMBL 4.389999866485596)
Descriptors: MW 322.25, ALogP 1.8, HBA 6, HBD 1, PSA 111.68, QED 0.49
Compound (SMILES): CC/C(=C\c1ccc(Cl)cc1)c1ccncc1
InChIKey: AOAIMWZHKDELLZ-ACCUITESSA-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 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 243.74, ALogP 4.69, HBA 1, HBD 0, PSA 12.89, QED 0.76