lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(=O)NC(c1ccc(OC)cc1)c1ccc2cccnc2c1O
InChIKey: LKSBKMAJHSOYQS-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 = 17653 nM (pChEMBL 4.75)
Descriptors: MW 364.45, ALogP 4.34, HBA 4, HBD 2, PSA 71.45, QED 0.65
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCCN1CCOCC1
InChIKey: KMZOLMVLYMRFLG-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 329.4, ALogP 1.5, HBA 4, HBD 2, PSA 74.43, QED 0.48
Compound (SMILES): CCN(CC)CCNc1cccc2sc3ccccc3c(=O)c12
InChIKey: LJDRCIHLYQOFIR-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 FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  46300 nM (pChEMBL 4.334000110626221)
Descriptors: MW 326.47, ALogP 4.17, HBA 4, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc2c(c1)OCO2
InChIKey: YTIHMGQKGANCNO-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 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.34, ALogP 4.46, HBA 4, HBD 1, PSA 56.79, QED 0.77
Compound (SMILES): C[C@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1cc2ccccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: CCQYTQGLWFYXCT-XFULWGLBSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: PLD1 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 451.96, ALogP 3.92, HBA 4, HBD 3, PSA 85.92, QED 0.43
Compound (SMILES): O=S1Oc2ccccc2-c2ccccc21
InChIKey: IYBLGEVIWORXGN-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1669 nM (pChEMBL 5.78000020980835)
Descriptors: MW 216.26, ALogP 2.77, HBA 2, HBD 0, PSA 26.3, QED 0.68
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIKey: FIURPTDRHKSEQS-XSFVSMFZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.44, ALogP 1.3, HBA 9, HBD 2, PSA 95.34, QED 0.59
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)N(c2ccccc2)c2nc(-c3ccccc3)ns2)cc1
InChIKey: ZIBMXAJWPOVMLW-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 443.53, ALogP 5.54, HBA 6, HBD 0, PSA 72.39, QED 0.33
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3oc4ccccc4c3C)sc2c1
InChIKey: MAWKXDMZRSILIW-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 364.47, ALogP 5.95, HBA 4, HBD 1, PSA 55.13, QED 0.48
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: IAALATSQSDOOLG-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  100 nM (pChEMBL 7)
Descriptors: MW 446.53, ALogP 3.14, HBA 4, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): NC(Cc1ccc(C(F)(F)F)cc1)c1csc(NC(=O)Nc2ccccc2)n1
InChIKey: ZETDECLQAQAOPV-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  2392 nM (pChEMBL 5.620999813079834)
Descriptors: MW 406.43, ALogP 5.05, HBA 4, HBD 3, PSA 80.04, QED 0.55
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(CC(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)s1
InChIKey: DCVQTLICMACMOB-MUFRIFMGSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 508.61, ALogP 4.79, HBA 7, HBD 2, PSA 101.27, QED 0.23
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1
InChIKey: YPJSGXRVMKFTLU-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  2360 nM (pChEMBL 5.626999855041504)
Descriptors: MW 372.38, ALogP 2.05, HBA 6, HBD 1, PSA 107.77, QED 0.41
Compound (SMILES): O=S1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: RDYMFSUJUZBWLH-IOPZMNTHSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta1gamma2 receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 406.93, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): c1ccc(-c2cnc(-c3ccccc3)nn2)cc1
InChIKey: LRGATPZENUYRBP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67538 nM (pChEMBL 4.170000076293945)
Descriptors: MW 233.27, ALogP 3.21, HBA 3, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): CC(C)(C)C(=O)N1CCC(C(=O)Nc2nc3c(F)cc(F)cc3s2)CC1
InChIKey: WOSXEYHVLSAJQO-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 381.45, ALogP 3.8, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n(C)c12
InChIKey: INGPLZDGPPEVIG-DQRAZIAOSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.57, ALogP 2.4, HBA 7, HBD 0, PSA 90.2, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: RYUIJABLQNRBRV-ZVBGSRNCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.35, ALogP 2.88, HBA 9, HBD 2, PSA 131.36, QED 0.31
Compound (SMILES): CCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: VOJGPZALZZJTSO-LGUFXXKBSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.43, ALogP 2.38, HBA 7, HBD 0, PSA 105.41, QED 0.49
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XRLRQQPUKRVGDC-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  140 nM (pChEMBL 6.854000091552734)
Descriptors: MW 447.51, ALogP 2.53, HBA 5, HBD 2, PSA 77.57, QED 0.63
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1.Cl
InChIKey: PHMKICKVNDSVBP-WJKHLOCDSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.49, ALogP 3.83, HBA 8, HBD 3, PSA 103.35, QED 0.31
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc2ccccc2cc1O
InChIKey: HSZXYYSYEAXVOX-WSDLNYQXSA-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 = 95700 nM (pChEMBL 4.019999980926514)
Descriptors: MW 343.39, ALogP 4.1, HBA 3, HBD 3, PSA 77.48, QED 0.39
Compound (SMILES): O=C1C=C(N2CC2)c2ccccc2C1=O
InChIKey: KWBYKWLHLZKMKF-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  80944 nM (pChEMBL 4.0920000076293945)
Descriptors: MW 199.21, ALogP 1.11, HBA 3, HBD 0, PSA 37.15, QED 0.5
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1sccc1Cl
InChIKey: KUYBRHHKOCWADC-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: ZYVZNDMIFFAVMW-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  98 nM (pChEMBL 7.008999824523926)
Descriptors: MW 464.52, ALogP 3.28, HBA 4, HBD 2, PSA 64.68, QED 0.61
Compound (SMILES): Oc1ccc(CN2CCCCC2)nc1O
InChIKey: DFWKEKUAHFGSFZ-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  15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 208.26, ALogP 1.48, HBA 4, HBD 2, PSA 56.59, QED 0.77
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NCCCN1CCOCC1
InChIKey: KMZOLMVLYMRFLG-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 329.4, ALogP 1.5, HBA 4, HBD 2, PSA 74.43, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc2c(c1)OCO2
InChIKey: YTIHMGQKGANCNO-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 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 333.34, ALogP 4.46, HBA 4, HBD 1, PSA 56.79, QED 0.77
Compound (SMILES): C[C@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1cc2ccccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: CCQYTQGLWFYXCT-XFULWGLBSA-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  260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 451.96, ALogP 3.92, HBA 4, HBD 3, PSA 85.92, QED 0.43
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIKey: FIURPTDRHKSEQS-XSFVSMFZSA-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 384.44, ALogP 1.3, HBA 9, HBD 2, PSA 95.34, QED 0.59
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)N(c2ccccc2)c2nc(-c3ccccc3)ns2)cc1
InChIKey: ZIBMXAJWPOVMLW-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 = 96700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 443.53, ALogP 5.54, HBA 6, HBD 0, PSA 72.39, QED 0.33
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3oc4ccccc4c3C)sc2c1
InChIKey: MAWKXDMZRSILIW-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 364.47, ALogP 5.95, HBA 4, HBD 1, PSA 55.13, QED 0.48
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: IAALATSQSDOOLG-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 446.53, ALogP 3.14, HBA 4, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(CC(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)s1
InChIKey: DCVQTLICMACMOB-MUFRIFMGSA-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 508.61, ALogP 4.79, HBA 7, HBD 2, PSA 101.27, QED 0.23
Compound (SMILES): O=S1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: RDYMFSUJUZBWLH-IOPZMNTHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/ beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta1 receptor
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 406.93, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): CC(C)(C)C(=O)N1CCC(C(=O)Nc2nc3c(F)cc(F)cc3s2)CC1
InChIKey: WOSXEYHVLSAJQO-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 381.45, ALogP 3.8, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: RYUIJABLQNRBRV-ZVBGSRNCSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 375.35, ALogP 2.88, HBA 9, HBD 2, PSA 131.36, QED 0.31
Compound (SMILES): CCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: VOJGPZALZZJTSO-LGUFXXKBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 398.43, ALogP 2.38, HBA 7, HBD 0, PSA 105.41, QED 0.49
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XRLRQQPUKRVGDC-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  2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 447.51, ALogP 2.53, HBA 5, HBD 2, PSA 77.57, QED 0.63
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1.Cl
InChIKey: PHMKICKVNDSVBP-WJKHLOCDSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.49, ALogP 3.83, HBA 8, HBD 3, PSA 103.35, QED 0.31
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc2ccccc2cc1O
InChIKey: HSZXYYSYEAXVOX-WSDLNYQXSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 343.39, ALogP 4.1, HBA 3, HBD 3, PSA 77.48, QED 0.39
Compound (SMILES): O=C1C=C(N2CC2)c2ccccc2C1=O
InChIKey: KWBYKWLHLZKMKF-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 199.21, ALogP 1.11, HBA 3, HBD 0, PSA 37.15, QED 0.5
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1sccc1Cl
InChIKey: KUYBRHHKOCWADC-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 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: ZYVZNDMIFFAVMW-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  2810 nM (pChEMBL 5.551000118255615)
Descriptors: MW 464.52, ALogP 3.28, HBA 4, HBD 2, PSA 64.68, QED 0.61
Compound (SMILES): Oc1ccc(CN2CCCCC2)nc1O
InChIKey: DFWKEKUAHFGSFZ-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 = 57900 nM (pChEMBL 4.239999771118164)
Descriptors: MW 208.26, ALogP 1.48, HBA 4, HBD 2, PSA 56.59, QED 0.77
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIKey: FIURPTDRHKSEQS-XSFVSMFZSA-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 384.44, ALogP 1.3, HBA 9, HBD 2, PSA 95.34, QED 0.59
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(CC(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)s1
InChIKey: DCVQTLICMACMOB-MUFRIFMGSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 508.61, ALogP 4.79, HBA 7, HBD 2, PSA 101.27, QED 0.23
Compound (SMILES): O=S1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: RDYMFSUJUZBWLH-IOPZMNTHSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta3gamma2 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 406.93, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: RYUIJABLQNRBRV-ZVBGSRNCSA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 375.35, ALogP 2.88, HBA 9, HBD 2, PSA 131.36, QED 0.31
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1.Cl
InChIKey: PHMKICKVNDSVBP-WJKHLOCDSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.49, ALogP 3.83, HBA 8, HBD 3, PSA 103.35, QED 0.31
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1sccc1Cl
InChIKey: KUYBRHHKOCWADC-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 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIKey: FIURPTDRHKSEQS-XSFVSMFZSA-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 = 89100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 384.44, ALogP 1.3, HBA 9, HBD 2, PSA 95.34, QED 0.59
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(CC(=O)N/N=C/c2cn(Cc3ccccc3)c3ccccc23)s1
InChIKey: DCVQTLICMACMOB-MUFRIFMGSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 16810 nM (pChEMBL 4.769999980926514)
Descriptors: MW 508.61, ALogP 4.79, HBA 7, HBD 2, PSA 101.27, QED 0.23
Compound (SMILES): O=S1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: RDYMFSUJUZBWLH-IOPZMNTHSA-N
Target: GABA-A receptor alpha-1/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha1beta3 receptor
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 406.93, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: RYUIJABLQNRBRV-ZVBGSRNCSA-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 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 375.35, ALogP 2.88, HBA 9, HBD 2, PSA 131.36, QED 0.31
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1.Cl
InChIKey: PHMKICKVNDSVBP-WJKHLOCDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 446.49, ALogP 3.83, HBA 8, HBD 3, PSA 103.35, QED 0.31
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1sccc1Cl
InChIKey: KUYBRHHKOCWADC-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIKey: FIURPTDRHKSEQS-XSFVSMFZSA-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 384.44, ALogP 1.3, HBA 9, HBD 2, PSA 95.34, QED 0.59
Compound (SMILES): O=S1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: RDYMFSUJUZBWLH-IOPZMNTHSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha6beta3gamma2 receptor
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 406.93, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: RYUIJABLQNRBRV-ZVBGSRNCSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 375.35, ALogP 2.88, HBA 9, HBD 2, PSA 131.36, QED 0.31
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1.Cl
InChIKey: PHMKICKVNDSVBP-WJKHLOCDSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 446.49, ALogP 3.83, HBA 8, HBD 3, PSA 103.35, QED 0.31
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1sccc1Cl
InChIKey: KUYBRHHKOCWADC-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 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIKey: FIURPTDRHKSEQS-XSFVSMFZSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.44, ALogP 1.3, HBA 9, HBD 2, PSA 95.34, QED 0.59
Compound (SMILES): O=S1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: RDYMFSUJUZBWLH-IOPZMNTHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA alpha6beta3 receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.93, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: RYUIJABLQNRBRV-ZVBGSRNCSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 375.35, ALogP 2.88, HBA 9, HBD 2, PSA 131.36, QED 0.31
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1.Cl
InChIKey: PHMKICKVNDSVBP-WJKHLOCDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.49, ALogP 3.83, HBA 8, HBD 3, PSA 103.35, QED 0.31
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1sccc1Cl
InChIKey: KUYBRHHKOCWADC-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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIKey: FIURPTDRHKSEQS-XSFVSMFZSA-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 = 80500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 384.44, ALogP 1.3, HBA 9, HBD 2, PSA 95.34, QED 0.59
Compound (SMILES): O=S1OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIKey: RDYMFSUJUZBWLH-IOPZMNTHSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]EBOB from recombinant Homo sapiens (human) GABA beta3 receptor
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 406.93, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: RYUIJABLQNRBRV-ZVBGSRNCSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.35, ALogP 2.88, HBA 9, HBD 2, PSA 131.36, QED 0.31
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1.Cl
InChIKey: PHMKICKVNDSVBP-WJKHLOCDSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.49, ALogP 3.83, HBA 8, HBD 3, PSA 103.35, QED 0.31
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIKey: FIURPTDRHKSEQS-XSFVSMFZSA-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 384.44, ALogP 1.3, HBA 9, HBD 2, PSA 95.34, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: RYUIJABLQNRBRV-ZVBGSRNCSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.35, ALogP 2.88, HBA 9, HBD 2, PSA 131.36, QED 0.31
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1.Cl
InChIKey: PHMKICKVNDSVBP-WJKHLOCDSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.49, ALogP 3.83, HBA 8, HBD 3, PSA 103.35, QED 0.31
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): Oc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIKey: FIURPTDRHKSEQS-XSFVSMFZSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 384.44, ALogP 1.3, HBA 9, HBD 2, PSA 95.34, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: RYUIJABLQNRBRV-ZVBGSRNCSA-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 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 375.35, ALogP 2.88, HBA 9, HBD 2, PSA 131.36, QED 0.31
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1.Cl
InChIKey: PHMKICKVNDSVBP-WJKHLOCDSA-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 446.49, ALogP 3.83, HBA 8, HBD 3, PSA 103.35, QED 0.31
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: RYUIJABLQNRBRV-ZVBGSRNCSA-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 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 375.35, ALogP 2.88, HBA 9, HBD 2, PSA 131.36, QED 0.31
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1.Cl
InChIKey: PHMKICKVNDSVBP-WJKHLOCDSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.49, ALogP 3.83, HBA 8, HBD 3, PSA 103.35, QED 0.31
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: RYUIJABLQNRBRV-ZVBGSRNCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.35, ALogP 2.88, HBA 9, HBD 2, PSA 131.36, QED 0.31
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: RYUIJABLQNRBRV-ZVBGSRNCSA-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 = 4549 nM (pChEMBL 5.340000152587891)
Descriptors: MW 375.35, ALogP 2.88, HBA 9, HBD 2, PSA 131.36, QED 0.31
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCG
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccco1
InChIKey: MNKPPPQRDMQANZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.35, ALogP 1.65, HBA 10, HBD 2, PSA 150.25, QED 0.39