lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cccs4)cn23)c1
InChIKey: LHHRKPJCRXCTHQ-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 433.54, ALogP 3.59, HBA 6, HBD 2, PSA 78.74, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1
InChIKey: YAMMACIXOLQEED-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9650 nM (pChEMBL 5.014999866485596)
Descriptors: MW 459.59, ALogP 3.25, HBA 5, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NCc1cc(-c2cc3ccccc3o2)on1
InChIKey: BUXLOSYTIMBPAP-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 399.41, ALogP 4.38, HBA 5, HBD 2, PSA 101.13, QED 0.34
Compound (SMILES): CNc1ccc2ncc(-c3cccc(C(=O)N(C)C)c3)n2n1
InChIKey: XVAIOXNKXFUHRZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 2942 nM (pChEMBL 5.53000020980835)
Descriptors: MW 295.35, ALogP 2.14, HBA 5, HBD 1, PSA 62.53, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)c2cccc3c(-c4cccnc4)coc23)cc1OC
InChIKey: JFJPHFGNNOUNGZ-UHFFFAOYSA-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 = 126.34 nM (pChEMBL 6.900000095367432)
Descriptors: MW 388.42, ALogP 4.44, HBA 5, HBD 1, PSA 73.59, QED 0.53
Compound (SMILES): COc1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc1Br
InChIKey: BEGFOWRHVRKJPE-YDZHTSKRSA-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 456.35, ALogP 3.77, HBA 8, HBD 2, PSA 87.56, QED 0.39
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1
InChIKey: SBJAPBIHNGFHHM-LFIBNONCSA-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 411.46, ALogP 5.1, HBA 5, HBD 1, PSA 77.25, QED 0.46
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
InChIKey: YKLCEMQDLDGTBM-MZJWZYIUSA-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 412.88, ALogP 5.73, HBA 2, HBD 3, PSA 73.04, QED 0.26
Compound (SMILES): OC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c(NCc4ccncc4)ncnc32)O1
InChIKey: CFPVTWLZSXKODX-IZZNHLLZSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  1523 nM (pChEMBL 5.816999912261963)
Descriptors: MW 507.6, ALogP 3.89, HBA 9, HBD 2, PSA 101.22, QED 0.33
Compound (SMILES): Nc1ccccc1-c1noc(/C=C/c2ccccc2Cl)n1
InChIKey: UNZDSTPPRCJGIO-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 297.75, ALogP 4.14, HBA 4, HBD 1, PSA 64.94, QED 0.74
Compound (SMILES): CN(C)CCN(C(=O)c1ccc(Cl)s1)c1nc2ccc(F)cc2s1
InChIKey: GMVWZIUUIGCMIY-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 383.9, ALogP 4.36, HBA 5, HBD 0, PSA 36.44, QED 0.66
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YKPCEENRZZBDMC-XSMNFLGNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc2[nH]cc(/C=N\NC(=S)Nc3cccc(Cl)c3)c2c1)N1CCCCC1
InChIKey: IVRBXGYPEKSMNY-OYKKKHCWSA-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 476.03, ALogP 4.32, HBA 4, HBD 3, PSA 89.59, QED 0.29
Compound (SMILES): O=C(Nc1ccncc1)c1ccc2c(c1)OCO2
InChIKey: AJZCATDIDCDYBY-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 242.23, ALogP 2.06, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): CN(C(=O)C(=O)c1c[nH]c2ccccc12)C1CCCCC1
InChIKey: ODAIEHHBAGBDAV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 284.36, ALogP 3.14, HBA 2, HBD 1, PSA 53.17, QED 0.7
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1cccs1
InChIKey: YXXOIJNJQUTORM-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1
InChIKey: VOIJYKPANMXMCH-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 429.35, ALogP 3.83, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): CCCCc1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIKey: JVVITXIYYVRGJY-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 316.47, ALogP 5.16, HBA 3, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc(Br)cc2)n1
InChIKey: WDWMLJLWWCHCNO-LPYMAVHISA-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 426.32, ALogP 3.76, HBA 7, HBD 2, PSA 78.33, QED 0.44
Compound (SMILES): FC(F)(F)c1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: FCDALYOPZVRFIN-MZJWZYIUSA-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 393.41, ALogP 6.15, HBA 3, HBD 1, PSA 29.32, QED 0.32
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: PPALZSWDMRGSQV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 306.32, ALogP 2.88, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): O=C1C(=C(c2ccccc2)N2CCOCC2)Cc2ccccc21
InChIKey: YRFZUSRRVUUYIW-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 = 5377 nM (pChEMBL 5.269999980926514)
Descriptors: MW 305.38, ALogP 3.17, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Fc1ccc(/C=C/c2noc(-c3ccccc3I)n2)cc1
InChIKey: VLGZMEDFRZZIRD-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.17, ALogP 4.65, HBA 3, HBD 0, PSA 38.92, QED 0.61
Compound (SMILES): O=C1NC(=O)C(=Cc2ccccc2[N+](=O)[O-])S1
InChIKey: AOOOVMMYAYKAGI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 13623 nM (pChEMBL 4.869999885559082)
Descriptors: MW 250.24, ALogP 1.92, HBA 5, HBD 1, PSA 89.31, QED 0.49
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccsc1
InChIKey: HBOHRPODNBABLD-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 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 260.34, ALogP 3.61, HBA 4, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C#N)C1c1ccco1
InChIKey: HBGHHVGJNJENMJ-AUWJEWJLSA-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 362.37, ALogP 1.05, HBA 8, HBD 1, PSA 121.88, QED 0.73
Compound (SMILES): COc1ccc(C2C(C#N)=C(/N=C/N(C)C)Oc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: GOKSOIRRWSBZPA-CVKSISIWSA-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 413.48, ALogP 4.04, HBA 6, HBD 0, PSA 75.67, QED 0.47
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cccs4)cn23)c1
InChIKey: LHHRKPJCRXCTHQ-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  1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 433.54, ALogP 3.59, HBA 6, HBD 2, PSA 78.74, QED 0.42
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(=O)NCc1cc(-c2cc3ccccc3o2)on1
InChIKey: BUXLOSYTIMBPAP-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 399.41, ALogP 4.38, HBA 5, HBD 2, PSA 101.13, QED 0.34
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YKPCEENRZZBDMC-XSMNFLGNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from rat A1 receptor
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 361.4, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1cccs1
InChIKey: YXXOIJNJQUTORM-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 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc(Br)cc2)n1
InChIKey: WDWMLJLWWCHCNO-LPYMAVHISA-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 426.32, ALogP 3.76, HBA 7, HBD 2, PSA 78.33, QED 0.44
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: PPALZSWDMRGSQV-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 306.32, ALogP 2.88, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): Fc1ccc(/C=C/c2noc(-c3ccccc3I)n2)cc1
InChIKey: VLGZMEDFRZZIRD-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 392.17, ALogP 4.65, HBA 3, HBD 0, PSA 38.92, QED 0.61
Compound (SMILES): O=C1NC(=O)C(=Cc2ccccc2[N+](=O)[O-])S1
InChIKey: AOOOVMMYAYKAGI-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 250.24, ALogP 1.92, HBA 5, HBD 1, PSA 89.31, QED 0.49
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccsc1
InChIKey: HBOHRPODNBABLD-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 260.34, ALogP 3.61, HBA 4, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C#N)C1c1ccco1
InChIKey: HBGHHVGJNJENMJ-AUWJEWJLSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.37, ALogP 1.05, HBA 8, HBD 1, PSA 121.88, QED 0.73
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YKPCEENRZZBDMC-XSMNFLGNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant human A1 receptor expressed in CHO cell membranes
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 361.4, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1cccs1
InChIKey: YXXOIJNJQUTORM-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc(Br)cc2)n1
InChIKey: WDWMLJLWWCHCNO-LPYMAVHISA-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 426.32, ALogP 3.76, HBA 7, HBD 2, PSA 78.33, QED 0.44
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: PPALZSWDMRGSQV-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 306.32, ALogP 2.88, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): Fc1ccc(/C=C/c2noc(-c3ccccc3I)n2)cc1
InChIKey: VLGZMEDFRZZIRD-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 392.17, ALogP 4.65, HBA 3, HBD 0, PSA 38.92, QED 0.61
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccsc1
InChIKey: HBOHRPODNBABLD-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 = 9920 nM (pChEMBL 5)
Descriptors: MW 260.34, ALogP 3.61, HBA 4, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C#N)C1c1ccco1
InChIKey: HBGHHVGJNJENMJ-AUWJEWJLSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.37, ALogP 1.05, HBA 8, HBD 1, PSA 121.88, QED 0.73
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YKPCEENRZZBDMC-XSMNFLGNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 361.4, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1cccs1
InChIKey: YXXOIJNJQUTORM-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 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: PPALZSWDMRGSQV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 306.32, ALogP 2.88, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): Fc1ccc(/C=C/c2noc(-c3ccccc3I)n2)cc1
InChIKey: VLGZMEDFRZZIRD-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 392.17, ALogP 4.65, HBA 3, HBD 0, PSA 38.92, QED 0.61
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccsc1
InChIKey: HBOHRPODNBABLD-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 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 260.34, ALogP 3.61, HBA 4, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C#N)C1c1ccco1
InChIKey: HBGHHVGJNJENMJ-AUWJEWJLSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.37, ALogP 1.05, HBA 8, HBD 1, PSA 121.88, QED 0.73
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YKPCEENRZZBDMC-XSMNFLGNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from mouse A3A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 361.4, ALogP 0.04, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1cccs1
InChIKey: YXXOIJNJQUTORM-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 294.79, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: PPALZSWDMRGSQV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 306.32, ALogP 2.88, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): Fc1ccc(/C=C/c2noc(-c3ccccc3I)n2)cc1
InChIKey: VLGZMEDFRZZIRD-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 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 392.17, ALogP 4.65, HBA 3, HBD 0, PSA 38.92, QED 0.61
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccsc1
InChIKey: HBOHRPODNBABLD-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 260.34, ALogP 3.61, HBA 4, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C#N)C1c1ccco1
InChIKey: HBGHHVGJNJENMJ-AUWJEWJLSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.37, ALogP 1.05, HBA 8, HBD 1, PSA 121.88, QED 0.73
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: PPALZSWDMRGSQV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 306.32, ALogP 2.88, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C#N)C1c1ccco1
InChIKey: HBGHHVGJNJENMJ-AUWJEWJLSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.37, ALogP 1.05, HBA 8, HBD 1, PSA 121.88, QED 0.73
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: PPALZSWDMRGSQV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 306.32, ALogP 2.88, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C#N)C1c1ccco1
InChIKey: HBGHHVGJNJENMJ-AUWJEWJLSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.37, ALogP 1.05, HBA 8, HBD 1, PSA 121.88, QED 0.73
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C#N)C1c1ccco1
InChIKey: HBGHHVGJNJENMJ-AUWJEWJLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 1923.98 nM (pChEMBL 5.71999979019165)
Descriptors: MW 362.37, ALogP 1.05, HBA 8, HBD 1, PSA 121.88, QED 0.73
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C#N)C1c1ccco1
InChIKey: HBGHHVGJNJENMJ-AUWJEWJLSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.37, ALogP 1.05, HBA 8, HBD 1, PSA 121.88, QED 0.73
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C#N)C1c1ccco1
InChIKey: HBGHHVGJNJENMJ-AUWJEWJLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.37, ALogP 1.05, HBA 8, HBD 1, PSA 121.88, QED 0.73
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C#N)C1c1ccco1
InChIKey: HBGHHVGJNJENMJ-AUWJEWJLSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3442 nM (pChEMBL 5.460000038146973)
Descriptors: MW 362.37, ALogP 1.05, HBA 8, HBD 1, PSA 121.88, QED 0.73
Compound (SMILES): C[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(N)=O)cn1c23
InChIKey: GAORGWNSDDPLOQ-JTQLQIEISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 412.43, ALogP 1.69, HBA 8, HBD 4, PSA 137.29, QED 0.36
Compound (SMILES): O=C(Cc1ccc(Nc2nc3c(Cl)cccc3s2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: ONWVHHIBVVQEBR-VJANTYMQSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 580.51, ALogP 6.49, HBA 6, HBD 2, PSA 91.76, QED 0.32
Compound (SMILES): O=C(Cc1cc(Cl)c(Nc2nc3ccccc3s2)cc1F)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: URRQYRIXDPZKEA-WNHJNPCNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 564.05, ALogP 5.97, HBA 6, HBD 2, PSA 91.76, QED 0.35
Compound (SMILES): O=C(Cc1cc(Cl)c(Nc2nc3cc(F)ccc3s2)cc1F)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: UKODJYHEQQLZAS-QZHFEQFPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 582.04, ALogP 6.11, HBA 6, HBD 2, PSA 91.76, QED 0.33
Compound (SMILES): Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CCO2
InChIKey: GFWDYJFWIGODHK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta after 1 hr by KinaseGlo luciferase assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 467.5, ALogP 3.39, HBA 8, HBD 4, PSA 131.5, QED 0.32
Compound (SMILES): Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCO2
InChIKey: FBGUGRUHZTVCSL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta after 1 hr by KinaseGlo luciferase assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 453.47, ALogP 3, HBA 8, HBD 4, PSA 131.5, QED 0.33
Compound (SMILES): Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCO2)CC1
InChIKey: NSKUJDMSYBLFMJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta after 1 hr by KinaseGlo luciferase assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 439.45, ALogP 2.61, HBA 8, HBD 4, PSA 131.5, QED 0.34
Compound (SMILES): CC1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn(c23)C12CCC2
InChIKey: YJBDZDUXHXQAIZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta after 1 hr by KinaseGlo luciferase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 467.5, ALogP 3.25, HBA 8, HBD 4, PSA 131.5, QED 0.32
Compound (SMILES): CC1CC2(CCC2)n2cc(C(=O)O)c(=O)c3c(N)c(F)c(NCCNc4ccccn4)c(c32)O1
InChIKey: KOFKPLUCMPXZKA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta after 1 hr by KinaseGlo luciferase assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 467.5, ALogP 3.39, HBA 8, HBD 4, PSA 131.5, QED 0.32
Compound (SMILES): Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCN2
InChIKey: KEGNPOJAGGIWSW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta after 1 hr by KinaseGlo luciferase assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 452.49, ALogP 3.03, HBA 8, HBD 5, PSA 134.3, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1O
InChIKey: NIZFPXZQERMCLE-KVFWHIKKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for every 10 secs for 50 mins by spectrophotometry
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 550.51, ALogP -1.36, HBA 13, HBD 8, PSA 215.83, QED 0.13
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)c1ccc(Br)cc1
InChIKey: UWKWOTCLGZNOKY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 480.7, ALogP 4.17, HBA 6, HBD 4, PSA 124.69, QED 0.43
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)c1ccc(OC)cc1
InChIKey: QBSZQEVMVGSPFZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 431.83, ALogP 3.42, HBA 7, HBD 4, PSA 133.92, QED 0.47
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)c1ccc(OC)c(OC)c1
InChIKey: MQYOAYAUVZORFG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 461.86, ALogP 3.43, HBA 8, HBD 4, PSA 143.15, QED 0.42
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: WASBTDRFRYYYRL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 491.88, ALogP 3.43, HBA 9, HBD 4, PSA 152.38, QED 0.37
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)c1sccc1C
InChIKey: FPGYLUIGKHTKQV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 421.86, ALogP 3.78, HBA 7, HBD 4, PSA 124.69, QED 0.5
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(C)=O
InChIKey: WEAJPAPZLYQPRZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 339.74, ALogP 2.11, HBA 6, HBD 4, PSA 124.69, QED 0.68
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)C(C)(C)C
InChIKey: NRDHRUUAIBGJLZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 381.82, ALogP 3.14, HBA 6, HBD 4, PSA 124.69, QED 0.64
Compound (SMILES): C=CC(=O)Nc1c(C(=O)NCC)noc1-c1cc(Cl)c(O)cc1O
InChIKey: VIEGTSLOUDDFCN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 351.75, ALogP 2.28, HBA 6, HBD 4, PSA 124.69, QED 0.61
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: ZAHKLNMQDKMBCL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.93, ALogP 4.31, HBA 6, HBD 4, PSA 124.69, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2c(C(=O)NCC(F)(F)F)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: HRPBHBHGGWTKSC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 485.8, ALogP 3.96, HBA 7, HBD 4, PSA 133.92, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2c(C(=O)N3CC(F)(F)C3)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: QCKQEYDGLASTLI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.82, ALogP 3.76, HBA 7, HBD 3, PSA 125.13, QED 0.51
Compound (SMILES): CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)CCN1CCOCC1
InChIKey: CLGCYNQGBOFRIU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 438.87, ALogP 1.82, HBA 8, HBD 4, PSA 137.16, QED 0.51
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(C)=O
InChIKey: KBNLPGKGXMPKID-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 347.37, ALogP 2.58, HBA 6, HBD 4, PSA 124.69, QED 0.66
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)C(C)(C)C
InChIKey: NBPOVHXUKYASOM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 389.45, ALogP 3.61, HBA 6, HBD 4, PSA 124.69, QED 0.62
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)C1CCCCC1
InChIKey: FREXQSXQFGJSPD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 415.49, ALogP 4.14, HBA 6, HBD 4, PSA 124.69, QED 0.56
Compound (SMILES): CCCCC[C@H]1CC[C@H](C(=O)Nc2c(C(=O)NCC)noc2-c2cc(C(C)C)c(O)cc2O)CC1
InChIKey: NNPUKYHSBUTURK-IYARVYRRSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 485.63, ALogP 5.95, HBA 6, HBD 4, PSA 124.69, QED 0.31
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)C1CCC(C(F)(F)F)CC1
InChIKey: ZSKNESXDGZRCNG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 483.49, ALogP 4.93, HBA 6, HBD 4, PSA 124.69, QED 0.46
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@@H](OC)CC1
InChIKey: MUZNLZVOKJVBPC-OKILXGFUSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 445.52, ALogP 3.77, HBA 7, HBD 4, PSA 133.92, QED 0.51
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)C1CCC(C(C)(C)C)CC1
InChIKey: ZHOPMAPGOGTAOR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 471.6, ALogP 5.42, HBA 6, HBD 4, PSA 124.69, QED 0.45
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](N)CC1.Cl
InChIKey: KOTBAIQNUOXZTF-UBRLZZGHSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 430.51, ALogP 3.08, HBA 7, HBD 5, PSA 150.71, QED 0.47
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](CN)CC1.Cl
InChIKey: ZUMXEIICVTUABZ-SKKCDYJJSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.53, ALogP 3.33, HBA 7, HBD 5, PSA 150.71, QED 0.44
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: UAAGVMFQCHEOSD-IYARVYRRSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 602.69, ALogP 4.49, HBA 8, HBD 5, PSA 170.86, QED 0.23
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1
InChIKey: YBWINCNSLZPRDE-WGSAOQKQSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 584.7, ALogP 4.35, HBA 8, HBD 5, PSA 170.86, QED 0.23
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](OC(=O)CN)CC1.O=C(O)C(F)(F)F
InChIKey: WMACBFAPQYSSCW-SKKCDYJJSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 488.54, ALogP 2.63, HBA 9, HBD 5, PSA 177.01, QED 0.35
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](C(N)=O)CC1
InChIKey: DLEJHBNVQDLRLR-JOCQHMNTSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 458.52, ALogP 2.86, HBA 7, HBD 5, PSA 167.78, QED 0.42
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@@H](C(N)=O)CC1
InChIKey: DLEJHBNVQDLRLR-BETUJISGSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 458.52, ALogP 2.86, HBA 7, HBD 5, PSA 167.78, QED 0.42