lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1Cl
InChIKey: CGICKIRTBKQXKY-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 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 390.78, ALogP 3.39, HBA 6, HBD 1, PSA 115.61, QED 0.32
Compound (SMILES): Cc1ccc(-n2ncc(Cl)c(OC3CCN(C(=O)OC(C)(C)C)CC3)c2=O)cc1
InChIKey: XERYTZZQHXIKFV-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 419.91, ALogP 3.97, HBA 6, HBD 0, PSA 73.66, QED 0.75
Compound (SMILES): O=C(COc1ccc(F)cc1)Nc1nnc(-c2ccc(F)cc2)o1
InChIKey: JMHSXXBKIMMQNR-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 Channels (SynthLib1). (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 331.28, ALogP 3.03, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2
InChIKey: GXGGKRHOVUZRQG-PEZBUJJGSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94106 nM (pChEMBL 4.026000022888184)
Descriptors: MW 415.45, ALogP 3.84, HBA 6, HBD 0, PSA 96.43, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)/N=C2\C(=O)c3ccccc3C(O)=C2N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: BHWRNORZODNMMI-ZXPTYKNPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92466 nM (pChEMBL 4.033999919891357)
Descriptors: MW 544.63, ALogP 3.72, HBA 7, HBD 2, PSA 119.38, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc2c(c1Br)Cc1ccccc1-2
InChIKey: UDIJMISOMIYNGA-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.17, ALogP 3.98, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): CC(NC(=O)C1CC1)C(c1cccs1)N1CCN(c2ccccc2)CC1
InChIKey: ICPZCIGYUOLMBY-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 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 369.53, ALogP 3.53, HBA 4, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)c2c(F)cccc2Cl)cc1
InChIKey: KRODFALZRSFOSJ-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.81, ALogP 2.98, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)N2CCCC2)Cc2ccccc2)cc1
InChIKey: WUBVEQDFVGFESY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.49, ALogP 2.51, HBA 4, HBD 0, PSA 66.92, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc1
InChIKey: FHTDWPRNGLZIRR-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  49300 nM (pChEMBL 4.307000160217285)
Descriptors: MW 305.2, ALogP 2.78, HBA 7, HBD 1, PSA 149.65, QED 0.67
Compound (SMILES): Cc1ccc(N(Cc2ccccc2)C(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)cc1
InChIKey: LGSTVNPOQIUTDU-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 478.61, ALogP 4.64, HBA 4, HBD 0, PSA 66.92, QED 0.52
Compound (SMILES): CC(=O)OC1C(O)C(C)OC(OC2C(OC(=O)C3CCC4C(C3)OC3(CC(OC(=O)/C=C/c5ccccc5)C(C)CO3)C43CO3)OC(C)C(O)C2OC(C)=O)C1O
InChIKey: VOTNXJVGRXZYOA-SDNWHVSQSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 804.84, ALogP 1.31, HBA 17, HBD 3, PSA 224.57, QED 0.14
Compound (SMILES): CCOc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3OC)c2N)cc1
InChIKey: YVIYTBHZOOTNNS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.46, ALogP 1.84, HBA 8, HBD 3, PSA 133.39, QED 0.48
Compound (SMILES): Clc1ccc(Cn2ncc3c(N4CCN(c5cccc(Cl)c5)CC4)ncnc32)cc1
InChIKey: QAADOXWYWOGYIG-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 439.35, ALogP 4.51, HBA 6, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c2)cc1
InChIKey: PDMCEANFOLKQBG-JXMROGBWSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  22700 nM (pChEMBL 4.644000053405762)
Descriptors: MW 505.64, ALogP 4.36, HBA 5, HBD 1, PSA 78.95, QED 0.47
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)cc1
InChIKey: MHABEPWQJCDEMM-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 501.64, ALogP 3.32, HBA 8, HBD 0, PSA 87.46, QED 0.51
Compound (SMILES): COc1ccccc1-n1sc2ccccc2c1=O
InChIKey: UATQPZUWKRIYBR-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 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.31, ALogP 3.06, HBA 4, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NC(CC(=O)[O-])c2ccccc2)cc1.[Na+]
InChIKey: LVUHCPQXHDDUNX-UHFFFAOYSA-M
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 299.33, ALogP 2.64, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIKey: YIOSFXSVRSOZQF-SRZZPIQSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 556.02, ALogP 5.73, HBA 7, HBD 2, PSA 113.37, QED 0.27
Compound (SMILES): C[N+](C)(C)CCCCCC(=O)C=NO.[I-]
InChIKey: KXNBGGHUOBDGDT-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 201.29, ALogP 1.28, HBA 3, HBD 1, PSA 49.66, QED 0.22
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)Cc2cccc3ccccc23)N(C)C)cc1
InChIKey: QVKPANHKYGHYNJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92382 nM (pChEMBL 4.033999919891357)
Descriptors: MW 375.52, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1cc(Cl)c(Cl)cc1Cl
InChIKey: MDVAZDJPBSDPBS-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 563.5 nM (pChEMBL 6.25)
Descriptors: MW 348.61, ALogP 5.15, HBA 3, HBD 0, PSA 22, QED 0.56
Compound (SMILES): CC(=O)OC(C)C1C2=C(C(=O)CC1(C)O)C(=O)c1c(ccc(-c3ccc4c(c3O)C(=O)C3=C(C4=O)C(C(C)OC(C)=O)C(C)(O)CC3=O)c1O)C2=O
InChIKey: JGYMCVKOAWXEOB-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 714.68, ALogP 2.7, HBA 14, HBD 4, PSA 235.94, QED 0.26
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1cccc(Cl)c1
InChIKey: WMVGSYCYUJBCIM-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 420.85, ALogP 4.62, HBA 5, HBD 1, PSA 81.43, QED 0.46
Compound (SMILES): COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccc2ncccc2c1
InChIKey: SWBINVSKWQUSSE-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  2660 nM (pChEMBL 5.574999809265137)
Descriptors: MW 544.64, ALogP 3.83, HBA 8, HBD 3, PSA 153.53, QED 0.3
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1c(O)n2ccccc2nc1=O
InChIKey: ZBXYZYHGGMQKAU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 358.44, ALogP 1.78, HBA 6, HBD 2, PSA 86.94, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(OCC(C)C)c(OC)c1
InChIKey: CFTMQROCQNRZNW-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 478.57, ALogP 3.01, HBA 7, HBD 1, PSA 103.4, QED 0.59
Compound (SMILES): CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1C(C)C)N1C[C@@H]([C@H](C)CC)N(CCCC2CCCC2)C1=N
InChIKey: AGAOXFWJGSYHOV-QDXQZTBOSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 529.86, ALogP 5.21, HBA 5, HBD 2, PSA 75.19, QED 0.32
Compound (SMILES): N#Cc1ccc(CN2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)CC2)cc1
InChIKey: FGQRUJJWJBETIK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as effect on pheophorbide A accumulation pre-incubated for 20 mins followed by pheophorbide A addition and measured after 120 mins by flow cytometric analysis
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 462.56, ALogP 3.82, HBA 6, HBD 0, PSA 78.05, QED 0.44
Compound (SMILES): CCn1c(C)cc(C)[n+]1-c1ccccc1.[I-]
InChIKey: DLKSQTNVKZEFOX-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 = 13204 nM (pChEMBL 4.880000114440918)
Descriptors: MW 201.29, ALogP 2.4, HBA 1, HBD 0, PSA 8.81, QED 0.66
Compound (SMILES): COc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(O)oc3c2)c1
InChIKey: BXRHNJQNDAHSRT-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.41, ALogP 1.8, HBA 7, HBD 2, PSA 121.97, QED 0.66
Compound (SMILES): COc1ccc(Br)cc1CN(C)C(=O)C1=CC=CN2CCS(=O)(=O)N=C12
InChIKey: OQBJURJDEVZTHG-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.32, ALogP 1.91, HBA 5, HBD 0, PSA 79.28, QED 0.72
Compound (SMILES): Cc1nc(O)c(Cc2ccccc2O)c(-c2ccccc2)n1
InChIKey: FWYKYBIVPRKDBO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 292.34, ALogP 3.45, HBA 4, HBD 2, PSA 66.24, QED 0.78
Compound (SMILES): COc1ccc(C(=O)/C=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: QGBUWAJLMMCNQF-ZROIWOOFSA-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 = 1594 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.19, ALogP 3.68, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): Cc1cc(=O)[nH]c(-n2[nH]c(C)cc2=O)n1
InChIKey: ZWPLPUGPPROJDJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 206.21, ALogP -0.13, HBA 4, HBD 2, PSA 83.54, QED 0.68
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1C/C=C(\C)CCC=C(C)C
InChIKey: XBFSDEKOTLYPJU-SXZUIPJJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Brevig Mission/1/1918 H1N1) (Influenza Avirus (strain A/South Carolina/1/1918 H1N1))
UniProt: Q9IGQ6
Assay: Inhibition of Influenza A virus (A/Brevig Mission/1/1918(H1N1)) recombinant neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate solution substrate by ELISA
Measurement: IC50 = 85900 nM (pChEMBL 4.070000171661377)
Descriptors: MW 406.52, ALogP 6.24, HBA 4, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): COc1cc(C=NO)nc(-c2ccccn2)c1
InChIKey: JCTRJRHLGOKMCF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  2507 nM (pChEMBL 5.60099983215332)
Descriptors: MW 229.24, ALogP 1.96, HBA 5, HBD 1, PSA 67.6, QED 0.5
Compound (SMILES): CCCCCCC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIKey: HSZZXEVPBJVFJP-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 283.75, ALogP 3.95, HBA 2, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Nc2ccccc2)cc1
InChIKey: OTWRTYVZRQVRKX-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.37, ALogP 5.07, HBA 2, HBD 3, PSA 53.16, QED 0.63
Compound (SMILES): O=C(Nc1nc[nH]n1)c1sc2ccccc2c1Cl
InChIKey: UXSCTGSSSBVOLC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.72, ALogP 2.93, HBA 4, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=C(COc1ccc(F)cc1)Nc1nnc(-c2ccc(F)c(F)c2)o1
InChIKey: XNALBRMARHQNJO-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 Channels (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 349.27, ALogP 3.17, HBA 5, HBD 1, PSA 77.25, QED 0.77
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2F)c([N+](=O)[O-])n1
InChIKey: OQAXGAGSLWTDFC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): purchased compounds EC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.71, ALogP 3.11, HBA 5, HBD 1, PSA 94.36, QED 0.67
Compound (SMILES): Cc1ccc(OCCCC(=O)NNC(=O)c2ccccn2)cc1
InChIKey: JXDQYHUVBFLIOE-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.36, ALogP 2.01, HBA 4, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): O=C(O)c1csc(Cc2ccccc2)n1
InChIKey: OUVVHURAIHESSK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 219.26, ALogP 2.43, HBA 3, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): O=C(O)c1ccc(Cl)cc1NC(=O)N1CCOCC1
InChIKey: FXPOYESOTHXGHF-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 284.7, ALogP 1.9, HBA 3, HBD 2, PSA 78.87, QED 0.87
Compound (SMILES): CCc1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1
InChIKey: IRHOLYQPTHMLMO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
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: Wee1 Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 364.45, ALogP 3.9, HBA 4, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): CCCCCC(O)c1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)cc1
InChIKey: XMQKDOCUWFCMEJ-JAZPPYFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from from human EP4 receptor expressed in HEK293 cells membranes incubated for 60 mins
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 388.55, ALogP 5.79, HBA 3, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): O=C(NCC(=O)N1CCN(c2ccccc2O)CC1)c1cccs1
InChIKey: SMNZJLAOBMNZSQ-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 = 4138 nM (pChEMBL 5.380000114440918)
Descriptors: MW 345.42, ALogP 1.53, HBA 5, HBD 2, PSA 72.88, QED 0.88
Compound (SMILES): Cc1cccc(N=C2c3cc([N+](=O)[O-])ccc3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])c1
InChIKey: TXXZCDVOLGIYSQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  11745 nM (pChEMBL 4.929999828338623)
Descriptors: MW 404.34, ALogP 4.87, HBA 7, HBD 0, PSA 141.78, QED 0.35
Compound (SMILES): Cc1nn(-c2ncccn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: IWPCBZOMIPTGSG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 69685 nM (pChEMBL 4.159999847412109)
Descriptors: MW 335.21, ALogP 3.02, HBA 5, HBD 0, PSA 60.67, QED 0.75
Compound (SMILES): Cc1ccnc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1.O=C(O)C(F)(F)F
InChIKey: JAOINXWEFKZYIL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
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: Wee1 Degradation
Measurement: EC50 > 6188 nM (pChEMBL 5.208000183105469)
Descriptors: MW 351.41, ALogP 3.04, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2C)c1
InChIKey: USLSEWPLVUXHHY-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 = 6604 nM (pChEMBL 5.179999828338623)
Descriptors: MW 315.46, ALogP 3.55, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): N#C/C(=C\c1cccn1S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: AQUSJXWXQLSIRP-XMHGGMMESA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.47, ALogP 3.06, HBA 6, HBD 0, PSA 97, QED 0.62
Compound (SMILES): O=C1c2cc(Cl)ccc2-c2c(O)cc(Cl)cc21
InChIKey: SXMMYGMDDNLAIK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2083 nM (pChEMBL 5.679999828338623)
Descriptors: MW 265.1, ALogP 3.91, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): O=C1/C(=C\c2ccco2)NC(=S)N1c1ccccc1
InChIKey: CTIQYFQLZBZERY-FMIVXFBMSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  16122 nM (pChEMBL 4.793000221252441)
Descriptors: MW 270.31, ALogP 2.54, HBA 3, HBD 1, PSA 45.48, QED 0.67
Compound (SMILES): C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1
InChIKey: DJCLHRXNACSRHI-HWIYEDSRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 614.76, ALogP 5.95, HBA 5, HBD 2, PSA 95.94, QED 0.13
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1nnc(-c2ccc3ccccc3c2)o1
InChIKey: KOURMSUZGKRDEB-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 Channels (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4800 nM (pChEMBL 5.318999767303467)
Descriptors: MW 379.8, ALogP 4.56, HBA 5, HBD 1, PSA 77.25, QED 0.55
Compound (SMILES): Cc1ccc(OCc2cc3ccc(C)c(C)c3nc2Cl)c([N+](=O)[O-])n1
InChIKey: XKEZUGHRGJRPGG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): purchased compounds EC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.8, ALogP 4.7, HBA 5, HBD 0, PSA 78.15, QED 0.38
Compound (SMILES): COC(=O)c1cc2c(N3CCC(Cc4ccccc4)CC3)ncnc2s1
InChIKey: WXGSTWTUMFGESK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT1 Inhibition
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 367.47, ALogP 3.94, HBA 6, HBD 0, PSA 55.32, QED 0.65
Compound (SMILES): Cc1nc(SCc2nc3cc(Br)ccc3[nH]2)c2oc3ccccc3c2n1.O=C(O)C(F)(F)F
InChIKey: HFCWKDLNFWOGDQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.31, ALogP 5.62, HBA 5, HBD 1, PSA 67.6, QED 0.3
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccnc3)C2=O)cc1
InChIKey: KWCSSHMSDJDTKF-WJDWOHSUSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 383.5, ALogP 3.62, HBA 5, HBD 1, PSA 62.3, QED 0.63
Compound (SMILES): CCCCN(C)CCN=C(S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1
InChIKey: ODOVHNYXEOQRDQ-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  16220 nM (pChEMBL 4.789999961853027)
Descriptors: MW 442.68, ALogP 4.11, HBA 5, HBD 2, PSA 47, QED 0.35
Compound (SMILES): O=C(CCn1sc2ccccc2c1=O)Nc1ccccc1
InChIKey: CKGCYJLPABEWHJ-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 298.37, ALogP 3.09, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc(C#N)c3)c2=O)cc1
InChIKey: OALLKBJEWKCNMP-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 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.77, ALogP 3.56, HBA 6, HBD 0, PSA 77.14, QED 0.72
Compound (SMILES): Cc1cccc2sc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)nc12.Cl
InChIKey: CNMNGLQDRHNMIZ-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.52, ALogP 4.97, HBA 4, HBD 0, PSA 36.44, QED 0.48
Compound (SMILES): CCOC(=O)C1CCCC12Nc1cccc3cccc(c13)N2
InChIKey: LSMPVUXTBQFHPD-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.37, ALogP 3.74, HBA 4, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): COc1ccc(OCCOc2ccc(C)nc2[N+](=O)[O-])c(Cl)c1
InChIKey: BSPDGUPAOKIMIR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463118, AID463119, AID463122, AID463123, AID463129, AID463225, AID504400]
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 338.75, ALogP 3.42, HBA 6, HBD 0, PSA 83.72, QED 0.44
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4cccc(c4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.O.[Cl-]
InChIKey: AOBPAKXXTHEDBT-JSPCEGANSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  15410 nM (pChEMBL 4.811999797821045)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): CC(=O)Nc1cccc(NC(=N)Nc2nc(C)cc(C)n2)c1
InChIKey: GDTAMLHDEHESCG-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 18840 nM (pChEMBL 4.71999979019165)
Descriptors: MW 298.35, ALogP 2.51, HBA 4, HBD 4, PSA 102.79, QED 0.51
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccccc1O
InChIKey: VGNVLRWGOYTDRG-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 309.32, ALogP 3.22, HBA 4, HBD 2, PSA 79.39, QED 0.57
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)NC1CCCCCC1
InChIKey: DGDRKBVEQADCQN-UHFFFAOYSA-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 = 7417 nM (pChEMBL 5.130000114440918)
Descriptors: MW 388.33, ALogP 3.45, HBA 3, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): CC(C)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: JSMCOFKNTOJQKQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 390.51, ALogP 5.4, HBA 6, HBD 0, PSA 56.74, QED 0.4
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: FKMNCNPVAQBWBU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.51, ALogP 2.05, HBA 4, HBD 2, PSA 95.58, QED 0.59
Compound (SMILES): FC(F)(F)c1cc(CCN2CCNC[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: DESSZWJLWTVHBH-GOSISDBHSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.38, ALogP 4.91, HBA 2, HBD 1, PSA 15.27, QED 0.73
Compound (SMILES): C=CCn1c(=O)c2c(nc3n2CC(C)CN3Cc2ccccc2)n(C)c1=O
InChIKey: NIBNFDNRFDBJOY-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: PubChem BioAssay. Counterscreen for activators of Transthyretin (TTR) transcription: Luminescence-based cell-based high throughput dose response assay to identify inhibitors of Transthyretin (TTR) transcription in HuH7 hepatoma cells.   (Class of assay: confirmatory) 
Measurement: IC50 = 82475 nM (pChEMBL 4.079999923706055)
Descriptors: MW 365.44, ALogP 1.74, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XRPJGHLZVLSNAZ-NKQBKRSGSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10350 nM (pChEMBL 4.989999771118164)
Descriptors: MW 683.15, ALogP 5.47, HBA 6, HBD 3, PSA 128.28, QED 0.29
Compound (SMILES): Cc1ccc(OCCOc2c(Cl)cc(Cl)cc2Cl)c([N+](=O)[O-])n1
InChIKey: CLAHWMCGEBXKHS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 5 (S1P5) counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463107, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.61, ALogP 4.72, HBA 5, HBD 0, PSA 74.49, QED 0.41
Compound (SMILES): COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(N)=S
InChIKey: USGKXDSQAAFVNA-UBKPWBPPSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 339.33, ALogP 1.1, HBA 6, HBD 2, PSA 94.53, QED 0.37
Compound (SMILES): CN(C)c1ccc(C2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CCC3)cc1
InChIKey: MHDPYQQNPMCPSZ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 76892.8 nM (pChEMBL 4.110000133514404)
Descriptors: MW 401.47, ALogP 4.01, HBA 7, HBD 2, PSA 82.76, QED 0.69
Compound (SMILES): Cc1nn(CCO)c2ncc(C(=O)c3cc(F)ccc3O)cc12
InChIKey: GEGTVUGVEXVHBJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 315.3, ALogP 1.81, HBA 6, HBD 2, PSA 88.24, QED 0.72
Compound (SMILES): O=C(NCCN(CCNC(=O)c1nc[nH]c1C(=O)Nc1ccc(Cl)cc1)CCNC(=O)c1nc[nH]c1C(=O)Nc1ccc(Cl)cc1)c1nc[nH]c1C(=O)Nc1ccc(Cl)cc1
InChIKey: HJKYSNZICJWILD-UHFFFAOYSA-N
Target: DNA topoisomerase (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PM60
Assay: PUBCHEM_BIOASSAY: Inhibitors of Y. pestis Topo-I using cleavage product accumulation Measured in Biochemical System Using Plate Reader - 2123-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540310]
Measurement: AC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 889.16, ALogP 4.46, HBA 10, HBD 9, PSA 263.88, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: OKFJOGBEXBLEHU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.53, ALogP 1.85, HBA 4, HBD 2, PSA 78.67, QED 0.78
Compound (SMILES): COc1ccc(-n2cnnc2)cc1
InChIKey: VMRVYFWWRRLMTD-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 175.19, ALogP 1.28, HBA 4, HBD 0, PSA 39.94, QED 0.69
Compound (SMILES): NC(=O)NC(=O)Nc1ccccc1Cl
InChIKey: UNOQWOGQABWOAY-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 213.62, ALogP 1.54, HBA 2, HBD 3, PSA 84.22, QED 0.66
Compound (SMILES): CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccnc3)CC2)cc1
InChIKey: WRNKFTXDGMYFRJ-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  807 nM (pChEMBL 6.0929999351501465)
Descriptors: MW 391.52, ALogP 2.84, HBA 5, HBD 1, PSA 79.37, QED 0.79