lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LOVKWWYCSHBUAE-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: PLD2 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 465.5, ALogP 2.67, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): COc1cccc2sc(NC(=O)c3ccc(OCc4nccn4C)cc3)nc12
InChIKey: KKSVRQQPCCVRPS-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 = 89900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 394.46, ALogP 3.87, HBA 7, HBD 1, PSA 78.27, QED 0.54
Compound (SMILES): CCc1cc(=O)oc2c(C)c(OCC(=O)NCCCN3CCOCC3)ccc12
InChIKey: WVEZRBWXDDPNHA-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  35852 nM (pChEMBL 4.445000171661377)
Descriptors: MW 388.46, ALogP 1.88, HBA 6, HBD 1, PSA 81.01, QED 0.55
Compound (SMILES): Oc1ccc(Cl)cc1/C=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: YPANBEMZRIOUTO-FYJGNVAPSA-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 386.89, ALogP 3.48, HBA 7, HBD 2, PSA 76.88, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3nc(O)cc(O)c3s2)c(Br)c1
InChIKey: SZSVZGARSPEFGE-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  9352 nM (pChEMBL 5.0289998054504395)
Descriptors: MW 426.32, ALogP 3.9, HBA 7, HBD 3, PSA 95.34, QED 0.55
Compound (SMILES): COc1ccc(Br)c(C(=O)Nc2nc3ccc(C)cc3s2)c1
InChIKey: MTKBVLGWDRZANX-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 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 377.26, ALogP 4.63, HBA 4, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): Cc1cccc(C)c1-n1nnnc1C(c1cccs1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: QZHVTLMVYXAZSB-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 15055 nM (pChEMBL 4.820000171661377)
Descriptors: MW 499.64, ALogP 3.86, HBA 8, HBD 1, PSA 79.18, QED 0.45
Compound (SMILES): OC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c(NC4CCCC4)ncnc32)O1
InChIKey: SBWMWXJVCHRSAW-LOSJGSFVSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 348.52 nM (pChEMBL 6.460000038146973)
Descriptors: MW 484.6, ALogP 4.24, HBA 8, HBD 2, PSA 88.33, QED 0.41
Compound (SMILES): COc1ccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1OC
InChIKey: ZZUXABLVSFALIF-JWGURIENSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.52, ALogP 4.65, HBA 6, HBD 0, PSA 52.83, QED 0.4
Compound (SMILES): CC(C)(C)C1CCN(C(=O)n2ncc(C(O)(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: LPTMHNPBMQCQPG-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95372
Assay: Inhibition of human APT2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 418.54, ALogP 4.29, HBA 5, HBD 1, PSA 71.25, QED 0.69
Compound (SMILES): NNc1ccc([N+](=O)[O-])c2n[nH]c(O)c12
InChIKey: PUWMGMYFGMMEHU-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  5040 nM (pChEMBL 5.297999858856201)
Descriptors: MW 209.16, ALogP 0.46, HBA 6, HBD 4, PSA 130.1, QED 0.32
Compound (SMILES): Cc1cc(N2CCC[C@@H]2C)nc2ccccc12.O=C(O)C(F)(F)F
InChIKey: GPMDVHLHGNNJPJ-YDALLXLXSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4): Primary HTS assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 226.32, ALogP 3.53, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): Clc1cccc(/N=C/c2ccc(OC3CSC3)cc2)c1
InChIKey: OZZZFGMWECFSKT-GIJQJNRQSA-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 303.81, ALogP 4.58, HBA 3, HBD 0, PSA 21.59, QED 0.77
Compound (SMILES): Cc1ccc(SCc2c(C(=O)N/N=C/c3ccccc3)nnn2-c2nonc2N)cc1
InChIKey: QERPLXGPAAXKLD-SSDVNMTOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.49, ALogP 2.6, HBA 10, HBD 2, PSA 137.11, QED 0.26
Compound (SMILES): Cc1ccccc1-c1noc(/C(C#N)=C\c2ccccc2F)n1
InChIKey: LEPTXYZNRWCSRG-UVTDQMKNSA-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 305.31, ALogP 4.25, HBA 4, HBD 0, PSA 62.71, QED 0.68
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cccc(C(F)(F)F)c4)cn23)c1
InChIKey: RZOHPABQGJVBAL-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 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 495.51, ALogP 4.55, HBA 5, HBD 2, PSA 78.74, QED 0.35
Compound (SMILES): N#Cc1ccc(-c2nc(/C=C/c3ccc(F)cc3)no2)cc1
InChIKey: KCKUKNFAPPJSSY-BJMVGYQFSA-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 291.29, ALogP 3.92, HBA 4, HBD 0, PSA 62.71, QED 0.73
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccc(Cl)cc2)no1
InChIKey: RFCHQWCUMHDEKX-JXMROGBWSA-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 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 298.73, ALogP 4.27, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): Fc1ccc(/C=C/c2noc(-c3ccc(C(F)(F)F)cc3F)n2)cc1
InChIKey: NEVYYESHILCBMO-FPYGCLRLSA-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 352.26, ALogP 5.2, HBA 3, HBD 0, PSA 38.92, QED 0.61
Compound (SMILES): Fc1cccc(F)c1-c1nc(/C=C/c2ccccc2)no1
InChIKey: KOKVBIJDDOHWSA-MDZDMXLPSA-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 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.27, ALogP 4.19, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](OC(C)=O)CC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O
InChIKey: ZTVNRCQJNOFPGA-MQAARBLVSA-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 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 390.48, ALogP 2.73, HBA 5, HBD 2, PSA 100.9, QED 0.56
Compound (SMILES): Oc1ccc(/C=N\Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1
InChIKey: VTKMKUNXUMLCNH-MOSHPQCFSA-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 400.44, ALogP 1.01, HBA 10, HBD 3, PSA 115.57, QED 0.5
Compound (SMILES): N#Cc1c(NC(=O)c2cnn3cc(Br)cnc23)sc2c1CCC2
InChIKey: NHAJJXZYWKNZQS-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 388.25, ALogP 3.17, HBA 6, HBD 1, PSA 83.08, QED 0.73
Compound (SMILES): S=C(NN=Cc1ccccn1)Nc1ccccn1
InChIKey: WAMAMGLRPFVEBR-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 9022 nM (pChEMBL 5.039999961853027)
Descriptors: MW 257.32, ALogP 1.8, HBA 4, HBD 2, PSA 62.2, QED 0.5
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIKey: SKLOHUZEGQSTDR-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 = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 259.24, ALogP 2.81, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CC(Cc1ccc(O)cc1)NCC(O)c1ccc(O)c(O)c1.O=C(O)c1ccccc1
InChIKey: WJXXXRPUINHURH-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 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.53
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4[nH]ncc4c3)n2)c1
InChIKey: QLSWEZZOYCDEGC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CC(C)NCC(O)c1ccccc1Cl
InChIKey: SSMSBSWKLKKXGG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: DRUGMATRIX: Adrenergic beta2 radioligand binding (ligand: [3H] CGP-12177)
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 213.71, ALogP 2.37, HBA 2, HBD 2, PSA 32.26, QED 0.81
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1
InChIKey: CUJIRSNIHCJYRL-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 451.98, ALogP 4.67, HBA 6, HBD 1, PSA 79.37, QED 0.49
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LOVKWWYCSHBUAE-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 465.5, ALogP 2.67, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): COc1cccc2sc(NC(=O)c3ccc(OCc4nccn4C)cc3)nc12
InChIKey: KKSVRQQPCCVRPS-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 394.46, ALogP 3.87, HBA 7, HBD 1, PSA 78.27, QED 0.54
Compound (SMILES): Oc1ccc(Cl)cc1/C=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: YPANBEMZRIOUTO-FYJGNVAPSA-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 386.89, ALogP 3.48, HBA 7, HBD 2, PSA 76.88, QED 0.6
Compound (SMILES): COc1ccc(Br)c(C(=O)Nc2nc3ccc(C)cc3s2)c1
InChIKey: MTKBVLGWDRZANX-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 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.26, ALogP 4.63, HBA 4, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): COc1ccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1OC
InChIKey: ZZUXABLVSFALIF-JWGURIENSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 440.52, ALogP 4.65, HBA 6, HBD 0, PSA 52.83, QED 0.4
Compound (SMILES): CC(C)(C)C1CCN(C(=O)n2ncc(C(O)(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: LPTMHNPBMQCQPG-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75608
Assay: Inhibition of human APT1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.54, ALogP 4.29, HBA 5, HBD 1, PSA 71.25, QED 0.69
Compound (SMILES): Cc1cc(N2CCC[C@@H]2C)nc2ccccc12.O=C(O)C(F)(F)F
InChIKey: GPMDVHLHGNNJPJ-YDALLXLXSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4) in TRPC6 expressing cells: MPD Assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256, AID2601]
Measurement: IC50  11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 226.32, ALogP 3.53, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): Clc1cccc(/N=C/c2ccc(OC3CSC3)cc2)c1
InChIKey: OZZZFGMWECFSKT-GIJQJNRQSA-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 303.81, ALogP 4.58, HBA 3, HBD 0, PSA 21.59, QED 0.77
Compound (SMILES): Cc1ccc(SCc2c(C(=O)N/N=C/c3ccccc3)nnn2-c2nonc2N)cc1
InChIKey: QERPLXGPAAXKLD-SSDVNMTOSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.49, ALogP 2.6, HBA 10, HBD 2, PSA 137.11, QED 0.26
Compound (SMILES): Cc1ccccc1-c1noc(/C(C#N)=C\c2ccccc2F)n1
InChIKey: LEPTXYZNRWCSRG-UVTDQMKNSA-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 305.31, ALogP 4.25, HBA 4, HBD 0, PSA 62.71, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2nc(/C=C/c3ccc(F)cc3)no2)cc1
InChIKey: KCKUKNFAPPJSSY-BJMVGYQFSA-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): Oc1ccccc1-c1nc(/C=C/c2ccc(Cl)cc2)no1
InChIKey: RFCHQWCUMHDEKX-JXMROGBWSA-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 298.73, ALogP 4.27, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): Fc1cccc(F)c1-c1nc(/C=C/c2ccccc2)no1
InChIKey: KOKVBIJDDOHWSA-MDZDMXLPSA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.27, ALogP 4.19, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Oc1ccc(/C=N\Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1
InChIKey: VTKMKUNXUMLCNH-MOSHPQCFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.44, ALogP 1.01, HBA 10, HBD 3, PSA 115.57, QED 0.5
Compound (SMILES): S=C(NN=Cc1ccccn1)Nc1ccccn1
InChIKey: WAMAMGLRPFVEBR-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  4436 nM (pChEMBL 5.353000164031982)
Descriptors: MW 257.32, ALogP 1.8, HBA 4, HBD 2, PSA 62.2, QED 0.5
Compound (SMILES): CC(Cc1ccc(O)cc1)NCC(O)c1ccc(O)c(O)c1.O=C(O)c1ccccc1
InChIKey: WJXXXRPUINHURH-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Caspase 3 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-03_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 24460 nM (pChEMBL 4.610000133514404)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.53
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4[nH]ncc4c3)n2)c1
InChIKey: QLSWEZZOYCDEGC-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): COc1ccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1OC
InChIKey: ZZUXABLVSFALIF-JWGURIENSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.52, ALogP 4.65, HBA 6, HBD 0, PSA 52.83, QED 0.4
Compound (SMILES): Cc1ccc(SCc2c(C(=O)N/N=C/c3ccccc3)nnn2-c2nonc2N)cc1
InChIKey: QERPLXGPAAXKLD-SSDVNMTOSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.49, ALogP 2.6, HBA 10, HBD 2, PSA 137.11, QED 0.26
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccc(Cl)cc2)no1
InChIKey: RFCHQWCUMHDEKX-JXMROGBWSA-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 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 298.73, ALogP 4.27, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): Fc1cccc(F)c1-c1nc(/C=C/c2ccccc2)no1
InChIKey: KOKVBIJDDOHWSA-MDZDMXLPSA-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 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 284.27, ALogP 4.19, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Oc1ccc(/C=N\Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1
InChIKey: VTKMKUNXUMLCNH-MOSHPQCFSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Counterscreen (PP1 inhibitors in singlate))]
Measurement: IC50 = 5717 nM (pChEMBL 5.239999771118164)
Descriptors: MW 400.44, ALogP 1.01, HBA 10, HBD 3, PSA 115.57, QED 0.5
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4[nH]ncc4c3)n2)c1
InChIKey: QLSWEZZOYCDEGC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): COc1ccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1OC
InChIKey: ZZUXABLVSFALIF-JWGURIENSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.52, ALogP 4.65, HBA 6, HBD 0, PSA 52.83, QED 0.4
Compound (SMILES): Cc1ccc(SCc2c(C(=O)N/N=C/c3ccccc3)nnn2-c2nonc2N)cc1
InChIKey: QERPLXGPAAXKLD-SSDVNMTOSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 434.49, ALogP 2.6, HBA 10, HBD 2, PSA 137.11, QED 0.26
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccc(Cl)cc2)no1
InChIKey: RFCHQWCUMHDEKX-JXMROGBWSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 298.73, ALogP 4.27, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): Fc1cccc(F)c1-c1nc(/C=C/c2ccccc2)no1
InChIKey: KOKVBIJDDOHWSA-MDZDMXLPSA-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 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 284.27, ALogP 4.19, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Oc1ccc(/C=N\Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1
InChIKey: VTKMKUNXUMLCNH-MOSHPQCFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 1.01, HBA 10, HBD 3, PSA 115.57, QED 0.5
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4[nH]ncc4c3)n2)c1
InChIKey: QLSWEZZOYCDEGC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): COc1ccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1OC
InChIKey: ZZUXABLVSFALIF-JWGURIENSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 440.52, ALogP 4.65, HBA 6, HBD 0, PSA 52.83, QED 0.4
Compound (SMILES): Cc1ccc(SCc2c(C(=O)N/N=C/c3ccccc3)nnn2-c2nonc2N)cc1
InChIKey: QERPLXGPAAXKLD-SSDVNMTOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 434.49, ALogP 2.6, HBA 10, HBD 2, PSA 137.11, QED 0.26
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccc(Cl)cc2)no1
InChIKey: RFCHQWCUMHDEKX-JXMROGBWSA-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 298.73, ALogP 4.27, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): Fc1cccc(F)c1-c1nc(/C=C/c2ccccc2)no1
InChIKey: KOKVBIJDDOHWSA-MDZDMXLPSA-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.27, ALogP 4.19, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Oc1ccc(/C=N\Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1
InChIKey: VTKMKUNXUMLCNH-MOSHPQCFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 400.44, ALogP 1.01, HBA 10, HBD 3, PSA 115.57, QED 0.5
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4[nH]ncc4c3)n2)c1
InChIKey: QLSWEZZOYCDEGC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): COc1ccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1OC
InChIKey: ZZUXABLVSFALIF-JWGURIENSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 440.52, ALogP 4.65, HBA 6, HBD 0, PSA 52.83, QED 0.4
Compound (SMILES): Oc1ccc(/C=N\Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1
InChIKey: VTKMKUNXUMLCNH-MOSHPQCFSA-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 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 400.44, ALogP 1.01, HBA 10, HBD 3, PSA 115.57, QED 0.5
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4[nH]ncc4c3)n2)c1
InChIKey: QLSWEZZOYCDEGC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Oc1ccc(/C=N\Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1
InChIKey: VTKMKUNXUMLCNH-MOSHPQCFSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 400.44, ALogP 1.01, HBA 10, HBD 3, PSA 115.57, QED 0.5
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4[nH]ncc4c3)n2)c1
InChIKey: QLSWEZZOYCDEGC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Oc1ccc(/C=N\Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1
InChIKey: VTKMKUNXUMLCNH-MOSHPQCFSA-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 400.44, ALogP 1.01, HBA 10, HBD 3, PSA 115.57, QED 0.5
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Oc1ccc(/C=N\Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1
InChIKey: VTKMKUNXUMLCNH-MOSHPQCFSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  57100 nM (pChEMBL 4.243000030517578)
Descriptors: MW 400.44, ALogP 1.01, HBA 10, HBD 3, PSA 115.57, QED 0.5
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Oc1ccc(/C=N\Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1
InChIKey: VTKMKUNXUMLCNH-MOSHPQCFSA-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 = 20370 nM (pChEMBL 4.690000057220459)
Descriptors: MW 400.44, ALogP 1.01, HBA 10, HBD 3, PSA 115.57, QED 0.5
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Oc1ccc(/C=N\Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1
InChIKey: VTKMKUNXUMLCNH-MOSHPQCFSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.44, ALogP 1.01, HBA 10, HBD 3, PSA 115.57, QED 0.5
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Oc1ccc(/C=N\Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1
InChIKey: VTKMKUNXUMLCNH-MOSHPQCFSA-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 400.44, ALogP 1.01, HBA 10, HBD 3, PSA 115.57, QED 0.5
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Oc1ccc(/C=N\Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1
InChIKey: VTKMKUNXUMLCNH-MOSHPQCFSA-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 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 400.44, ALogP 1.01, HBA 10, HBD 3, PSA 115.57, QED 0.5
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 3630.8 nM (pChEMBL 5.440000057220459)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75