lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2N2CCCC2)cc1
InChIKey: ZAZKPJOAVFMPID-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2388 nM (pChEMBL 5.619999885559082)
Descriptors: MW 387.51, ALogP 2.85, HBA 4, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): CC(C)(C)CCN1CCC[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C1
InChIKey: LJUAIJJBBDXWLJ-CQSZACIVSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 357.33, ALogP 4.62, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): C[N+]1(CC(=O)OCCCc2ccccc2)CCOCC1.[I-]
InChIKey: NEQOLWREAALSLP-UHFFFAOYSA-M
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 = 6389 nM (pChEMBL 5.199999809265137)
Descriptors: MW 278.37, ALogP 1.64, HBA 3, HBD 0, PSA 35.53, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: JTYRJSDKWQYIEE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.46, ALogP 2.03, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): CCN=C(S)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: UXNIRSLJTHESJA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1678.7 nM (pChEMBL 5.775000095367432)
Descriptors: MW 354.52, ALogP 3.94, HBA 2, HBD 2, PSA 35.83, QED 0.5
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)ccc1OCc1ccc(Cl)cc1
InChIKey: GHKVGXGHSJFEEO-WSDLNYQXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 512.01, ALogP 6.03, HBA 6, HBD 1, PSA 76.07, QED 0.31
Compound (SMILES): Cc1noc(C)c1-c1csc(N2CCC(C(N)=O)CC2)n1.O=C(O)C(F)(F)F
InChIKey: GJGUEEWGHYLYGA-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 306.39, ALogP 2.12, HBA 6, HBD 1, PSA 85.25, QED 0.94
Compound (SMILES): CCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccccc1OC
InChIKey: SRJISTVTQYIXCE-ATJXCDBQSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.46, ALogP 3.81, HBA 5, HBD 1, PSA 71, QED 0.83
Compound (SMILES): CC(C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccccn2)CC1
InChIKey: JTODRQQIOFEMNN-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.57, ALogP 1.25, HBA 7, HBD 1, PSA 95.08, QED 0.69
Compound (SMILES): Cc1csc(CN(C)c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)n1
InChIKey: BYMPGMQLSBLSIU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 390.47, ALogP 4.43, HBA 7, HBD 0, PSA 60.37, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)c(C)c1
InChIKey: YEJHAAXJCOITDT-NJNXFGOHSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule inhibitors of MT1-MMP activation in a fluorescence assay set 1. (Class of assay: confirmatory) 
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 480.57, ALogP 3.54, HBA 5, HBD 1, PSA 109.74, QED 0.6
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)C2CC2)c1
InChIKey: HLYQYMBHYFWTHR-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54677 nM (pChEMBL 4.26200008392334)
Descriptors: MW 346.41, ALogP 2.84, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): O=C1CC=C2C3CC4N(CCC45c4cc(O)c(O)cc4N1C25)CC3=CCBr
InChIKey: VFOJBHJJEXIGII-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 429.31, ALogP 2.81, HBA 4, HBD 2, PSA 64.01, QED 0.41
Compound (SMILES): Cc1ccc(Cn2c(CCNc3nc(-c4ccc(C)cc4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1
InChIKey: VGLHACPDHFTHIZ-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 539.71, ALogP 5.59, HBA 7, HBD 3, PSA 92.07, QED 0.19
Compound (SMILES): COc1ccc(CNC(=O)Oc2ccccc2)cc1Cl
InChIKey: OEVWESKDNKRBCO-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 62340 nM (pChEMBL 4.210000038146973)
Descriptors: MW 291.73, ALogP 3.64, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): O=C(Sc1ccc(Cl)cc1)c1ccccn1
InChIKey: RBNAZFJCKHTGFT-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.72, ALogP 3.67, HBA 3, HBD 0, PSA 29.96, QED 0.76
Compound (SMILES): Cc1ccccc1C(=O)Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: LEVKCXGFIWHMKH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.86, ALogP 5.3, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): OC(COCc1ccco1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: XJARCBWQBOGRIF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5100 nM (pChEMBL 5.291999816894531)
Descriptors: MW 406.53, ALogP 3.56, HBA 5, HBD 1, PSA 49.08, QED 0.59
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)C(Sc1cccc[n+]1[O-])c1ccccc1
InChIKey: ZQYYBMOWJLVUCC-UHFFFAOYSA-N
Target: Phosphatidylcholine transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKL6
Assay: Inhibition of N-terminal His-tagged human PC-TP expressed in Escherichia coli using NBD-PC and donor and acceptor small unilamellar vesicles by fluorescence quench assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 404.41, ALogP 4.81, HBA 3, HBD 1, PSA 56.04, QED 0.38
Compound (SMILES): O=C(CCl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: JVUZXGLPFQGTHH-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7849 nM (pChEMBL 5.110000133514404)
Descriptors: MW 343.84, ALogP 2.11, HBA 4, HBD 2, PSA 87.63, QED 0.82
Compound (SMILES): Cc1c(OCC(=O)NC(Cc2ccc(Cl)cc2)C(=O)O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIKey: JJSVREANVSQQRU-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  13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 491.93, ALogP 4.61, HBA 5, HBD 2, PSA 105.84, QED 0.35
Compound (SMILES): COc1ccc(CN(C)C(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)c(OC)c1
InChIKey: YZEMMOWAEJDLFM-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 524.64, ALogP 3.79, HBA 7, HBD 1, PSA 100.54, QED 0.56
Compound (SMILES): Cc1ccc(-n2ncc(Cl)c(Oc3ccc(OC(F)(F)F)cc3)c2=O)cc1
InChIKey: RUOGXYMDRVZUKG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 396.75, ALogP 4.89, HBA 5, HBD 0, PSA 53.35, QED 0.63
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3oc(-c4ccc(O)cc4)cc(=O)c23)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIKey: XWKQNYZOJMXAQE-LUPQTMGSSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 620.56, ALogP -0.53, HBA 15, HBD 7, PSA 235.04, QED 0.16
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(Cl)c2ccccc2c1O
InChIKey: MLIXXTQKHWNRCZ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 356.77, ALogP 4.67, HBA 4, HBD 2, PSA 92.47, QED 0.53
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2O)cc1
InChIKey: VIHQBGAXOJMMCM-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 315.35, ALogP 2.67, HBA 5, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): Nc1nc2ccccc2n1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: YWJWLWGJKGPIBE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2466]
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 341.31, ALogP 2.87, HBA 5, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): O=C(NN=Cc1ccc(N(CCCl)CCCl)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: HQSZFBZWHLZCCR-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 431.32, ALogP 3.78, HBA 4, HBD 2, PSA 77.56, QED 0.18
Compound (SMILES): O=c1c2ccccc2sn1-c1ccccc1F
InChIKey: IFVNDQLFGOHRTK-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Cc1nc2[nH]c(=S)[nH]c(=O)c2nc1C
InChIKey: FMPVXDGAZOSEMT-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 208.25, ALogP 0.99, HBA 4, HBD 2, PSA 74.43, QED 0.63
Compound (SMILES): O=[N+]([O-])c1cccc(C=NNc2ccc3ccccc3n2)c1O
InChIKey: RLGCDBYMJUKHRX-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 = 3626 nM (pChEMBL 5.440000057220459)
Descriptors: MW 308.3, ALogP 3.29, HBA 6, HBD 2, PSA 100.65, QED 0.44
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1
InChIKey: MPVVWTJWKPXTEI-SYRLMZQMSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 925.11, ALogP -1.49, HBA 22, HBD 6, PSA 328.29, QED 0.03
Compound (SMILES): C[C@@]12C(=O)Nc3cc(F)c(F)cc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1
InChIKey: WDICSUDVHFDUJU-RMVJEJMNSA-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  8590 nM (pChEMBL 5.065999984741211)
Descriptors: MW 446.45, ALogP 4.67, HBA 3, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): O=C(O)/C=C/C(=O)NCCCc1ccccc1
InChIKey: UZMRICJRXBFDHL-CMDGGOBGSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 7063 nM (pChEMBL 5.150000095367432)
Descriptors: MW 233.27, ALogP 1.38, HBA 2, HBD 2, PSA 66.4, QED 0.58
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: IJPZMKXEIDNPPW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 5126 nM (pChEMBL 5.289999961853027)
Descriptors: MW 475.52, ALogP 0.28, HBA 7, HBD 2, PSA 123.27, QED 0.55
Compound (SMILES): O=c1c2cc([N+](=O)[O-])ccc2sn1-c1ccccc1
InChIKey: MKTFTTAOICEELK-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 272.29, ALogP 2.96, HBA 5, HBD 0, PSA 65.14, QED 0.53
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1ccccc1
InChIKey: DSSXORGEYXPNQS-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=[N+]([O-])/C=C/c1c(Cl)cccc1Cl
InChIKey: VXNHQIKJDIOBEC-SNAWJCMRSA-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 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 218.04, ALogP 3.24, HBA 2, HBD 0, PSA 43.14, QED 0.56
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(N3CCN(c4ccccn4)CC3)cc(O)c21
InChIKey: ABYPBQOQDABUFZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.36, ALogP 1.75, HBA 7, HBD 2, PSA 93.97, QED 0.8
Compound (SMILES): O=C1CC2CCCN2C=C1I
InChIKey: JVPPZMMVQQSJTF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  62720 nM (pChEMBL 4.203000068664551)
Descriptors: MW 263.08, ALogP 1.7, HBA 2, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C
InChIKey: XEFWFPZSPGGVAZ-JFLMPSFJSA-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 427.55, ALogP 4.9, HBA 5, HBD 1, PSA 64.21, QED 0.35
Compound (SMILES): Cc1ccc(C(C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2)cc1
InChIKey: MRGDBGAZBRNNHC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 501.61, ALogP 4.78, HBA 5, HBD 2, PSA 91.65, QED 0.35
Compound (SMILES): Nc1cc2nc(O)c3ccccc3c2cc1[N+](=O)[O-]
InChIKey: KDDNKYZKYOIZHD-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61956
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a SUMO2 fluorescence resonance energy transfer selectivity assay. (Class of assay: confirmatory) 
Measurement: IC50  66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 255.23, ALogP 2.58, HBA 5, HBD 2, PSA 102.28, QED 0.3
Compound (SMILES): Cc1nc(N2CCN(C(=O)NCc3ccccc3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: YYCKOMWYJTYGLL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 421.57, ALogP 3.91, HBA 5, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3ccc(C(C)(C)C)cc3)c2)CC1
InChIKey: LZBQIHUNAHGFET-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  17300 nM (pChEMBL 4.76200008392334)
Descriptors: MW 492.09, ALogP 4.24, HBA 4, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(NN=Cc2ccc(O)cc2O)nc1
InChIKey: VMBSMRLYXJOQEZ-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 274.24, ALogP 1.85, HBA 7, HBD 3, PSA 120.88, QED 0.44
Compound (SMILES): COc1c(OC(C)=O)c(=O)n2c3ccccc3c3ccnc1c32
InChIKey: YYGWINQHPKCLEF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast using a Caspase-1-ASC counter screen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 308.29, ALogP 2.37, HBA 6, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccc2)cc1
InChIKey: RMKGBJHRBOBCKZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 332.43, ALogP 1.98, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): CS(=O)(=O)Nc1cccc2[nH]ncc12
InChIKey: CAMWAWBWBXRPRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human His-tagged JAK2 expressed in baculovirus using biotin-synthetic peptide as substrate by SPR assay
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 211.25, ALogP 0.93, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): CC(C)c1ccc(-n2ncc(Cl)c(Oc3cccc(N(C)C)c3)c2=O)cc1
InChIKey: BUWZOXLHDODWGZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 383.88, ALogP 4.87, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(/N=c2/ssnc2Cl)c([N+](=O)[O-])c1
InChIKey: GZOWEEMEPIMVHO-CSKARUKUSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 318.72, ALogP 2.91, HBA 8, HBD 0, PSA 111.53, QED 0.49
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(C)cc3)c2=O)cc1OC
InChIKey: MOVNVAXSFDNDNS-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 372.81, ALogP 4, HBA 6, HBD 0, PSA 62.58, QED 0.68
Compound (SMILES): Cc1ccc2cccc(OCC(=O)NCCC3=CCCCC3)c2n1
InChIKey: JMZSAKIJTVNTFU-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35836 nM (pChEMBL 4.446000099182129)
Descriptors: MW 324.42, ALogP 3.93, HBA 3, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): Cc1cc2oc3ccc(NCCC4CCCN4C)cc3c(=O)c2cc1C
InChIKey: PTGLKKAYOKIELG-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  14690 nM (pChEMBL 4.833000183105469)
Descriptors: MW 350.46, ALogP 4.46, HBA 4, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)n(C)n1
InChIKey: HPSVJRBUHQCFRE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 353.4, ALogP 2.86, HBA 5, HBD 1, PSA 64.74, QED 0.79
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WESAETZDLJDTJS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.8, ALogP 2.89, HBA 5, HBD 1, PSA 81.06, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)n1sc2ccccc2c1=O
InChIKey: MKGBIVLMGRCBGI-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 270.31, ALogP 3.14, HBA 4, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): N#Cc1ccc2c(=O)n(-c3ccccc3)sc2c1
InChIKey: QIHNZKHMYIYHED-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.3, ALogP 2.92, HBA 4, HBD 0, PSA 45.79, QED 0.67
Compound (SMILES): Cn1c(=O)[nH]c2nncnc2c1=O
InChIKey: ZLLAXLPOOMLVRF-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  2080 nM (pChEMBL 5.682000160217285)
Descriptors: MW 179.14, ALogP -1.59, HBA 6, HBD 1, PSA 93.53, QED 0.53
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cccc1C
InChIKey: SSMTUGVTULQMSP-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonist activity at FSHR (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 468.55, ALogP 6.25, HBA 5, HBD 1, PSA 63.94, QED 0.35
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIKey: VYTXILSDJXABCS-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.81, ALogP 2.94, HBA 5, HBD 3, PSA 119.75, QED 0.65
Compound (SMILES): CCc1ccc(Oc2c(Cl)cnn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: FPOISEYHNOEDPU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.81, ALogP 4.55, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2cncc(Br)c2)c1
InChIKey: RKZXKZDUFWNPIO-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 7715 nM (pChEMBL 5.110000133514404)
Descriptors: MW 462.33, ALogP 3.91, HBA 5, HBD 2, PSA 97.39, QED 0.58
Compound (SMILES): COc1ccc(-c2nnc(SC)nc2-c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIKey: ZSRBLOXIPGHHQC-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  46900 nM (pChEMBL 4.328999996185303)
Descriptors: MW 429.41, ALogP 3.76, HBA 10, HBD 0, PSA 143.41, QED 0.31
Compound (SMILES): COCCCNC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: XNZCEUIXIZLUQA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 395.46, ALogP 2.01, HBA 7, HBD 2, PSA 101.48, QED 0.49
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1
InChIKey: SIQGKPGBLYKQBB-UHFFFAOYSA-N
Target: Voltage-gated potassium channel KCNQ3/KCNQ5 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NR82
Assay: Activation of human Kv7.3/7.5 by patch clamp method
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 257.38, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC3CCCc4c3cnn4-c3ccccc3F)n(C)n2)cc1
InChIKey: JDMDWRLYDBPJEO-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 445.5, ALogP 4.23, HBA 6, HBD 1, PSA 73.97, QED 0.5
Compound (SMILES): CN1N=C(N)c2cn(C3OC(COP(=O)(O)O)C(O)C3O)c3ncnc1c23
InChIKey: URLYINUFLXOMHP-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  35100 nM (pChEMBL 4.454999923706055)
Descriptors: MW 400.29, ALogP -1.77, HBA 11, HBD 5, PSA 188.78, QED 0.37
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)NCc1ccccc1
InChIKey: MAYRYXQKFZKIIK-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 5720.33 nM (pChEMBL 5.239999771118164)
Descriptors: MW 298.37, ALogP 2.38, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccccc2)ccc1OCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: BSDUJFUPGWJUBW-ZVHZXABRSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 448.44, ALogP 3.38, HBA 7, HBD 2, PSA 132.16, QED 0.29
Compound (SMILES): Nc1nc(O)nc(O)c1N=Cc1ccccc1
InChIKey: AOMWJLMARVDUEP-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 63800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 230.23, ALogP 1.22, HBA 6, HBD 3, PSA 104.62, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)COc2cc(=O)n(C)c3ccccc23)n1
InChIKey: SHBYBDWQEWOFAY-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 323.35, ALogP 2.26, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): CC(C)OC(=O)CSc1nc(-c2ccc(F)cc2)nc2ccc(F)cc12
InChIKey: RFWFCGZFCNFMDR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 374.41, ALogP 4.62, HBA 5, HBD 0, PSA 52.08, QED 0.37
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)on1
InChIKey: XMYPAHSBBFKWKD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1267, AID1309, AID1318, AID1398, AID1406, AID1805, AID871, AID932] Panel member name: STAT3 Activation
Measurement: EC50 = 4.55 nM (pChEMBL 8.34000015258789)
Descriptors: MW 292.72, ALogP 3.47, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2ccccc2NC(=O)c2ccco2)c1
InChIKey: NRNPKLLKMLUMSY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  23961 nM (pChEMBL 4.619999885559082)
Descriptors: MW 366.37, ALogP 3.8, HBA 5, HBD 2, PSA 89.8, QED 0.69
Compound (SMILES): O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccccc2)CC1
InChIKey: NAGHLZPRCQGGKY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 389.46, ALogP 3.4, HBA 5, HBD 0, PSA 68.34, QED 0.69
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)N1CCCCC1
InChIKey: KQXUBSRACGDOBU-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 276.36, ALogP 2.08, HBA 4, HBD 0, PSA 42.31, QED 0.84
Compound (SMILES): Oc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: YHIGZVLSRHEONK-NTMALXAHSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.73, ALogP 2.8, HBA 5, HBD 1, PSA 45.48, QED 0.78
Compound (SMILES): Cc1cccc(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)c1
InChIKey: IKRADFMZHVFMPG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.66, ALogP 3.93, HBA 3, HBD 2, PSA 54.02, QED 0.64
Compound (SMILES): S=C(NC1CCCCC1)c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: ZTHJFIXAMCAVSF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.54, ALogP 5.32, HBA 3, HBD 1, PSA 26.19, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2C(=O)O)cc1
InChIKey: CMAMTXWAMDNQKU-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 347.37, ALogP 4.31, HBA 3, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): O=C(Cn1sc2cc(F)ccc2c1=O)Nc1ccccc1
InChIKey: FSOOITRATZAWMN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 302.33, ALogP 2.84, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): NC(=S)Nc1ccc(S(=O)(=O)c2ccc(NC(N)=S)cc2)cc1
InChIKey: PXBHIQBZHGKHJQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 366.49, ALogP 1.83, HBA 4, HBD 4, PSA 110.24, QED 0.61
Compound (SMILES): COc1cc(OC)cc(-c2cc3ccccc3c(=O)o2)c1
InChIKey: BZQKBBUCZMMHAQ-UHFFFAOYSA-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 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): COc1ccc(-c2sc3ccccc3c2/C=C/c2ccncc2)cc1
InChIKey: XWBGXJBMJKPTGC-IZZDOVSWSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 343.45, ALogP 6.14, HBA 3, HBD 0, PSA 22.12, QED 0.44
Compound (SMILES): CCN1C(NCC2CC2)=N[C@@H](c2ccccc2)C(C(=O)OC)=C1C
InChIKey: WJYZPBCXJJUGRV-KRWDZBQOSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 327.43, ALogP 2.87, HBA 5, HBD 1, PSA 53.93, QED 0.85
Compound (SMILES): CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccccc1
InChIKey: IZEIJCICDFBHJZ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.45, ALogP 3.95, HBA 6, HBD 0, PSA 57.01, QED 0.48
Compound (SMILES): CC(C)[C@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1C(C)C)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N
InChIKey: FUXHIPGFKSLPTJ-RACKDBBVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 = 17697 nM (pChEMBL 4.75)
Descriptors: MW 563.88, ALogP 5.26, HBA 5, HBD 2, PSA 75.19, QED 0.34
Compound (SMILES): O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: SSAMIOWVUGBIJK-VULZFCBJSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 414.4, ALogP 2.97, HBA 7, HBD 0, PSA 137.49, QED 0.43
Compound (SMILES): Cc1nc(N2CCN(C(=O)COc3ccccc3C)CC2)c2c3c(sc2n1)CCCC3
InChIKey: VAIMDXGIRALYIF-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 436.58, ALogP 3.91, HBA 6, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): CC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: DRWWOCGXFKOVAK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 10170 nM (pChEMBL 4.989999771118164)
Descriptors: MW 289.77, ALogP 2.56, HBA 3, HBD 0, PSA 36.44, QED 0.81