lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2cccc(C(=O)NCCN(Cc3ccccc3)C(C)C)c2)cc1
InChIKey: XBJAWYVIDNWBOP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1778, AID1785]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.65, ALogP 4.11, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): Cc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
InChIKey: LMOPYYKFCHEDHC-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  64100 nM (pChEMBL 4.192999839782715)
Descriptors: MW 416.57, ALogP 4.99, HBA 4, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): O=C1C(CO)=C(CO)C(=O)c2c(O)ccc(O)c21
InChIKey: VEVHOMZSENWUED-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 250.21, ALogP -0.24, HBA 6, HBD 4, PSA 115.06, QED 0.54
Compound (SMILES): O=C1C(Cl)=C(Oc2ccccc2)C(=O)c2ccccc21
InChIKey: QPTXRNYONDDBEL-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 = 2696 nM (pChEMBL 5.570000171661377)
Descriptors: MW 284.7, ALogP 3.6, HBA 3, HBD 0, PSA 43.37, QED 0.85
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OC)cc2)CC1
InChIKey: NAVODTIWKOIFKW-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  44210 nM (pChEMBL 4.354000091552734)
Descriptors: MW 397.51, ALogP 4.31, HBA 5, HBD 0, PSA 48, QED 0.59
Compound (SMILES): COc1ccc(Oc2c(Br)cnn(-c3ccccc3)c2=O)cc1
InChIKey: OHBGTBUHLJEXMH-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.21, ALogP 3.8, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CSc3nnc4cc(C)c5ccccc5n34)n2)cc1
InChIKey: KSBLOCODMPFZJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 445.57, ALogP 5.35, HBA 7, HBD 1, PSA 72.18, QED 0.37
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CCCC(=O)Nc3cc(Cl)ccc3C(=O)O)C2=O)cc1
InChIKey: FPZVCNWXHQYYEU-WQRHYEAKSA-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 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 474.92, ALogP 4.5, HBA 6, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cc(C)nn2-c2nc(C)cc(=O)[nH]2)c1
InChIKey: FWZIGOCKPRHDDW-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 353.38, ALogP 1.9, HBA 6, HBD 2, PSA 101.9, QED 0.73
Compound (SMILES): CN(C)C1(CNC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)CCCCC1
InChIKey: FQHHPXBUTCTIAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92442 nM (pChEMBL 4.033999919891357)
Descriptors: MW 453.99, ALogP 3.41, HBA 5, HBD 2, PSA 91.65, QED 0.64
Compound (SMILES): Nc1cc(-c2ccccc2)nn1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: HQAYZUSGFXULKB-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.79, ALogP 3.16, HBA 5, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(O)c3ccccc23)cc1
InChIKey: AQCIIDHDSXGFID-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 17990 nM (pChEMBL 4.75)
Descriptors: MW 308.34, ALogP 4.2, HBA 3, HBD 3, PSA 70.59, QED 0.64
Compound (SMILES): CN1CCN(NC(=O)c2cccc(F)c2)CC1
InChIKey: BRFYSJVPCGBOFG-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 237.28, ALogP 0.72, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)C2(c3ccccc3)CCCC2)cc1
InChIKey: DKCHMKRLQSFONS-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 10509 nM (pChEMBL 4.980000019073486)
Descriptors: MW 366.46, ALogP 3.6, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc21
InChIKey: OTWARXKEWMODBL-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 444.51, ALogP 2.4, HBA 6, HBD 0, PSA 104.07, QED 0.52
Compound (SMILES): CC(=O)N1CCN(c2ccc(N)cc2)CC1
InChIKey: AFVUJJNEILZYJQ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  16230 nM (pChEMBL 4.789999961853027)
Descriptors: MW 219.29, ALogP 0.94, HBA 3, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): CC(=O)c1cccc(-c2ccc3c(O)nc(Nc4ccccc4)cc3c2)c1
InChIKey: GUHQLBYKFGJDOL-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Activators of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 5.55, HBA 4, HBD 2, PSA 62.22, QED 0.47
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: NUWFSHWNAZZTED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: D2 DAR Beta-Arrestin Recruitment Assay: For a secondary-screen and selectivity assays, DAR PathHunter® βarrestin GPCR cell lines from DiscoverX (Fremont, Calif.) were used. In the D2 Receptor PathHunter® β-arrestin GPCR cell line, the D2 DAR is overexpressed and fused with a small 42-amino acid fragment of β-galactosidase called ProLink on a CHO cellular background expressing a fusion protein of β-arrestin and a larger N-terminal deletion mutant of β-galactosidase (enzyme acceptor). When DAR is activated by dopamine, it stimulates binding of β-arrestin to the ProLink-tagged DAR and the two complementary parts of β-galactosidase form a functional enzyme. When substrate (PathHunter Detection reagent) is added, β-galactosidase hydrolyzes it and generates a chemiluminescent signal.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.45, ALogP 2.54, HBA 5, HBD 0, PSA 51.24, QED 0.75
Compound (SMILES): N#Cc1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1
InChIKey: IHEIHUAAHKRVKE-MDZDMXLPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 282.73, ALogP 4.02, HBA 3, HBD 1, PSA 52.89, QED 0.68
Compound (SMILES): COC(=O)c1cnn(-c2ccccc2)c1/C=N/NC(N)=S
InChIKey: AGXNETLQIRTERZ-OVCLIPMQSA-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 303.35, ALogP 0.83, HBA 6, HBD 2, PSA 94.53, QED 0.38
Compound (SMILES): CC(=NNc1nc2ccccc2s1)c1ncccn1
InChIKey: UWEYFUAPWACRTE-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 10213 nM (pChEMBL 4.989999771118164)
Descriptors: MW 269.33, ALogP 2.92, HBA 6, HBD 1, PSA 63.06, QED 0.59
Compound (SMILES): CCc1cccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1
InChIKey: SWTLYKQQYNNISQ-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  393 nM (pChEMBL 6.406000137329102)
Descriptors: MW 413.43, ALogP 2.79, HBA 7, HBD 1, PSA 111.01, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2n(c1=O)CCS2
InChIKey: LTHJSWWWQHDHLR-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.34, ALogP 1.28, HBA 5, HBD 1, PSA 63.99, QED 0.86
Compound (SMILES): N=C(NCCc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(F)ccc1F
InChIKey: KLIVXGVUVONPGE-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using L-AMC as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 378.4, ALogP 2.49, HBA 3, HBD 4, PSA 97.84, QED 0.41
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1
InChIKey: CHYXIBROVMUMRJ-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 = 2781 nM (pChEMBL 5.559999942779541)
Descriptors: MW 401.46, ALogP 3.51, HBA 4, HBD 1, PSA 76.38, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3ccccc3C)CC2)CC1
InChIKey: TWYGQKIOVPITPN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159, AID540340]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 387.48, ALogP 2.15, HBA 4, HBD 0, PSA 70.16, QED 0.8
Compound (SMILES): CN(C)C(CNC(=O)Cc1ccc(Br)cc1)c1ccccc1
InChIKey: FHCPLXLTFFPFFI-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 activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  105.3 nM (pChEMBL 6.978000164031982)
Descriptors: MW 361.28, ALogP 3.41, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1[C@@H](c2ccc(Br)cc2)C(C(=O)O)=CC[C@H]1c1ccc(Cl)cc1
InChIKey: XXPCFXOJJQWTEH-UPVQGACJSA-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  41400 nM (pChEMBL 4.382999897003174)
Descriptors: MW 546.87, ALogP 6.3, HBA 3, HBD 1, PSA 74.68, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4c(c3)OCO4)n2)cc1C
InChIKey: IWXSFNVMXJMPIJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human N-terminal GST-tagged DOT1L (1 to 420 residues) expressed in Escherichia coli BL21 (DE3) using histone as substrate incubated for 1 hr by MTase-glo based luminescence assay
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 407.43, ALogP 2.19, HBA 7, HBD 2, PSA 107.37, QED 0.65
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N(C)C)C(O)C(C)O1
InChIKey: DJEFXYVVRUAFEB-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 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 571.58, ALogP 0.6, HBA 12, HBD 5, PSA 183.29, QED 0.26
Compound (SMILES): O=S(=O)(O)c1cc(Cl)cc(N=Nc2ccc(O)cc2O)c1O
InChIKey: OTKYOGBGHUUFPC-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  8301 nM (pChEMBL 5.080999851226807)
Descriptors: MW 344.73, ALogP 3.12, HBA 7, HBD 4, PSA 139.78, QED 0.5
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc(-c3ccccc3)cs1)CCN(C(C)C)C2
InChIKey: OAUFLOAIBLNCFJ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of recombinant APE1 using [35P]-5'-AP-DNA as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by PAGE analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 397.57, ALogP 5.26, HBA 5, HBD 1, PSA 45.23, QED 0.65
Compound (SMILES): FC(F)(F)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: AODNIJAWBVNEKG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 416.43, ALogP 5.29, HBA 6, HBD 0, PSA 56.74, QED 0.4
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: NWPPHMCDJATXDQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 beta Activity Measured in Biochemical System Using Microfluidics - 2063-05_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 327.37, ALogP 3.21, HBA 7, HBD 0, PSA 78.11, QED 0.53
Compound (SMILES): Brc1ccc(-c2nnc(-c3cccnc3)o2)cc1
InChIKey: JXPUAIXZGXPOTO-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 302.13, ALogP 3.56, HBA 4, HBD 0, PSA 51.81, QED 0.73
Compound (SMILES): COc1ccc(/C=C2/CCC(CN3CCOCC3)C2=O)cc1.Cl
InChIKey: ARWVGTNXBOJEJT-OBBOLZQKSA-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 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 301.39, ALogP 2.39, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccc3cccc(N)c3c2)cc1
InChIKey: FIHLYHGQQVKNAA-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  19600 nM (pChEMBL 4.708000183105469)
Descriptors: MW 329.38, ALogP 3.2, HBA 5, HBD 1, PSA 78.62, QED 0.59
Compound (SMILES): Cc1ccc(OCCNC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: RKFJTQFIVBXNAA-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  9710 nM (pChEMBL 5.013000011444092)
Descriptors: MW 391.81, ALogP 2.48, HBA 5, HBD 2, PSA 110.57, QED 0.41
Compound (SMILES): c1cc2[nH]c3c(c2c2nonc12)CCCC3
InChIKey: RRVHUDPMBZLKCO-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 213.24, ALogP 2.58, HBA 3, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): CN(Cc1ccccc1)C(=O)Cn1sc2ccccc2c1=O
InChIKey: ANTPCIKREGVPQT-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 312.39, ALogP 2.72, HBA 4, HBD 0, PSA 42.31, QED 0.74
Compound (SMILES): COc1cc(C2(c3ccc(O)c(OC)c3)C(=O)Nc3c(Br)cc(Br)cc32)ccc1O
InChIKey: QOMWHVRXQUWASK-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3129 nM (pChEMBL 5.5)
Descriptors: MW 535.19, ALogP 4.93, HBA 5, HBD 3, PSA 88.02, QED 0.44
Compound (SMILES): Cc1ccnc(NC(c2ccccc2)c2ccc3cccnc3c2O)c1
InChIKey: PKUYZMYEHWGCMG-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: Inhibition of Botulinum neurotoxins/F
Measurement: IC50 = 14910 nM (pChEMBL 4.829999923706055)
Descriptors: MW 341.41, ALogP 4.85, HBA 4, HBD 2, PSA 58.04, QED 0.56
Compound (SMILES): COc1ccc(C(CC(=O)NCc2ccccc2)C(C)C)cc1
InChIKey: CUZKQJAOAGLRHM-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 311.43, ALogP 4.14, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: ROJFBIIHZXHUMJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 372.47, ALogP 4.51, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): N#C/C(=C/c1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1)c1cccc(F)c1
InChIKey: GHALRJAUTUAAQH-OCKHKDLRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 407.83, ALogP 5.82, HBA 3, HBD 1, PSA 70.32, QED 0.41
Compound (SMILES): COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)Nc1ccc(Cl)cc1
InChIKey: RSLZFXYZLHFVJD-AUEPDCJTSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists of ERK1/2 Activity in GPR35-Overexpressing U2OS Cells - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 449.87, ALogP 3.91, HBA 6, HBD 2, PSA 80.54, QED 0.27
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc(OC)c3)c2=O)cc1
InChIKey: AKNGGPYBXULRJE-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 358.78, ALogP 3.7, HBA 6, HBD 0, PSA 62.58, QED 0.7
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1
InChIKey: BSANYHAHOLTZCL-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 = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 410.45, ALogP 3.75, HBA 4, HBD 3, PSA 112.57, QED 0.57
Compound (SMILES): N=C1/C(=C\c2ccc(O)c(O)c2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12
InChIKey: BNHUKQZSNOYGSJ-DHIYZDIGSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 415.43, ALogP 0.97, HBA 8, HBD 3, PSA 138.88, QED 0.49
Compound (SMILES): CCN1C(=O)[C@H]2[C@H]3CN=C(SCC(=O)c4ccccc4)N3[C@@](C)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: RZOHTKKYZSTSPO-JXPPGAHSSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 429.5, ALogP 1.21, HBA 8, HBD 0, PSA 96.35, QED 0.39
Compound (SMILES): COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)/C=C(\C)C(C)C)C24
InChIKey: IRQXZTBHNKVIRL-KPKJPENVSA-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 = 75270 nM (pChEMBL 4.119999885559082)
Descriptors: MW 548.59, ALogP 1.15, HBA 11, HBD 3, PSA 165.89, QED 0.26
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)n1c(N)nc2ccccc21
InChIKey: YBJPSLVVUZBLQS-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1852, AID2335, AID2337, AID2483]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.33, ALogP 1.73, HBA 6, HBD 1, PSA 101.77, QED 0.78
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(c2ncnc3sccc23)CC1
InChIKey: LWWVHWRAHXDBTP-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 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: STAT3 Inhibition
Measurement: IC50 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 357.87, ALogP 4.44, HBA 5, HBD 0, PSA 46.09, QED 0.65
Compound (SMILES): Nc1nc2ccccc2n1Cc1ccccc1Cl
InChIKey: PZLAZHLMSZCPEY-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 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 257.72, ALogP 3.32, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NO)CC3OC1CC(N)C(O)C(C)O1
InChIKey: HUDHPOXZMUHYAB-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: AC50 = 16930 nM (pChEMBL 4.769999980926514)
Descriptors: MW 542.54, ALogP 1.29, HBA 12, HBD 6, PSA 201.36, QED 0.12
Compound (SMILES): O=C1CCn2c1c(O)c1ccccc1c2=O
InChIKey: VDJVKHCMACULQP-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 215.21, ALogP 1.29, HBA 4, HBD 1, PSA 59.3, QED 0.72
Compound (SMILES): Nc1ccc(OCc2ccccc2)cc1[N+](=O)[O-]
InChIKey: JGVXQZRIRQLMHA-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  58346 nM (pChEMBL 4.234000205993652)
Descriptors: MW 244.25, ALogP 2.76, HBA 4, HBD 1, PSA 78.39, QED 0.51
Compound (SMILES): N#Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: NHFYEVHIPLHTOS-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 389.51, ALogP 4.61, HBA 7, HBD 0, PSA 67.39, QED 0.45
Compound (SMILES): CC(C)NC(=O)N1CCN(c2ccncc2S(=O)(=O)N2CCOCC2)CC1
InChIKey: HCNMYIOLLLUCCQ-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 397.5, ALogP 0.34, HBA 6, HBD 1, PSA 95.08, QED 0.79
Compound (SMILES): Cc1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: OPKPVFLDKSVLMC-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of human purified phosphomannose isomerase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CC(C)NC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: LCXWTFPJLNYDHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 365.44, ALogP 2.38, HBA 6, HBD 2, PSA 92.25, QED 0.7
Compound (SMILES): O=C1CCC[C@@H]2[C@@H](Cc3ccccc3)[C@H](N3CCN(c4ccccc4)CC3)C[C@@H]3CCN1[C@@H]32
InChIKey: ZHTJQGAUYGRBGT-CGQQKGGWSA-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 443.64, ALogP 4.46, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(c2cc(O)nnc2-c2ccccc2)CC1
InChIKey: AVLHVBIGPHXKLW-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 394.86, ALogP 3.47, HBA 5, HBD 1, PSA 69.56, QED 0.74
Compound (SMILES): NC(=S)NN=C1Cc2cccc3cccc1c23
InChIKey: QAETZHRJCLMRLK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 241.32, ALogP 1.93, HBA 2, HBD 2, PSA 50.41, QED 0.59
Compound (SMILES): C=C1CC(COc2ccc3c(C)c(Cl)c(=O)oc3c2)(c2ccccc2)OC1=O
InChIKey: YWRGWWAGFKXEDU-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  12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 396.83, ALogP 4.53, HBA 5, HBD 0, PSA 65.74, QED 0.37
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)C(C)C)c1
InChIKey: IGBQCXWMBXWLBG-NRFANRHFSA-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  4709 nM (pChEMBL 5.327000141143799)
Descriptors: MW 458.47, ALogP 2.37, HBA 8, HBD 2, PSA 121.42, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)c(Cl)c3)C(C(=O)O)=C[C@H]2CC2CCCC2)cc1
InChIKey: VZYDRBGXSFNBHP-JPYJTQIMSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  11966 nM (pChEMBL 4.921999931335449)
Descriptors: MW 494.44, ALogP 6.01, HBA 3, HBD 1, PSA 74.68, QED 0.53
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)n(Cc2ccc(F)cc2)n1
InChIKey: CWTXPFDKEPYCFI-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.49, ALogP 4.51, HBA 5, HBD 1, PSA 64.74, QED 0.49
Compound (SMILES): Cc1ccc2c(c1C)-c1c(ccc(C)c1C)C(=O)C2=O
InChIKey: JTMGCXDRWXHOND-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 = 2674 nM (pChEMBL 5.570000171661377)
Descriptors: MW 264.32, ALogP 3.97, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSC3=Nc4sc(C)c(C)c4C(=O)C3)sc2c1
InChIKey: AHOXAXZTXBCKOP-UHFFFAOYSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2682, AID435027, AID449727, AID488884]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.59, ALogP 5.36, HBA 8, HBD 1, PSA 80.65, QED 0.57
Compound (SMILES): COc1cc(NCCCn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc(OC)c1OC
InChIKey: ZGNNKSSMASPRJP-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point 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 439.52, ALogP 3.68, HBA 8, HBD 2, PSA 99.53, QED 0.47
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NC4CCCC4)c(=N)n3C3CCCC3)c(=O)n2c1
InChIKey: DWDPGNXYRREXDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 405.5, ALogP 3.22, HBA 6, HBD 2, PSA 92.25, QED 0.66
Compound (SMILES): CN1CCN(c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: CQQWIHMDQBNBBE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Binding affinity to rat sigma 2 receptor/TMEM97 expressed in rat PC-12 cells assessed as inhibition constant
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 391.52, ALogP 4.01, HBA 4, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): CCN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccccc2)cc1)Cc1ccccc1
InChIKey: ZMPAGEVFPRWLLT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists 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, AID2420]
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 451.59, ALogP 3.42, HBA 4, HBD 2, PSA 78.51, QED 0.47
Compound (SMILES): CC(C)OC(=O)C1(N(Cc2ccco2)C(=O)c2ccccn2)CCCCC1
InChIKey: YJAHLHKGOOXHKT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists 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, AID2420]
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 370.45, ALogP 3.97, HBA 5, HBD 0, PSA 72.64, QED 0.72
Compound (SMILES): Cc1cc(O)c(Sc2nc[nH]n2)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZERINNQYDAONIS-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 396.88, ALogP 3.42, HBA 6, HBD 3, PSA 107.97, QED 0.57
Compound (SMILES): CC(N=C1C=C(O)c2cccnc2C1=O)C(O)c1ccccc1
InChIKey: LIMIJZWHZNGVBU-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 = 75100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 308.34, ALogP 2.74, HBA 5, HBD 2, PSA 82.78, QED 0.91
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIKey: QLWLSZNKQJSZJE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.37, ALogP 2.13, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: PAAOHDUQBULJGM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 409.5, ALogP 4.65, HBA 8, HBD 0, PSA 86.74, QED 0.25
Compound (SMILES): COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1F
InChIKey: SBDVDKCQHFKQNK-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 reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 9989 nM (pChEMBL 5)
Descriptors: MW 406.48, ALogP 3.65, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): O=C(NNC(=O)c1nn(-c2ccc(F)cc2)ccc1=O)c1ccc(C(F)(F)F)cc1
InChIKey: FTZLTFCVJQFJJC-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 reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 10202 nM (pChEMBL 4.989999771118164)
Descriptors: MW 420.32, ALogP 2.47, HBA 5, HBD 2, PSA 93.09, QED 0.5
Compound (SMILES): CN(C)C(CN=C(S)Nc1cccc(Cl)c1)c1cccnc1
InChIKey: HMFFVRVJSZPZTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92451 nM (pChEMBL 4.033999919891357)
Descriptors: MW 334.88, ALogP 3.74, HBA 3, HBD 2, PSA 40.52, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.[Cl-]
InChIKey: JVICFMRAVNKDOE-UHFFFAOYSA-M
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  774 nM (pChEMBL 6.111000061035156)
Descriptors: MW 456.7, ALogP 6.8, HBA 2, HBD 0, PSA 9.49, QED 0.36
Compound (SMILES): Cc1ccc(-n2ncc(Cl)c(Oc3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIKey: DWXDDJWWZYYTMI-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 380.75, ALogP 5.01, HBA 4, HBD 0, PSA 44.12, QED 0.64
Compound (SMILES): Cc1ccc(-n2cc3c(-c4ccccc4)nnc(C)c3n2)cc1
InChIKey: TVORTTWECRYBQS-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 - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 300.37, ALogP 4.1, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CC1=CC2C(C(O)CC3(C)C2CC(C)C32OCOC23COCO3)C2(C)CC(C=O)=C(O)C=C12
InChIKey: KGOCDLACWMBACL-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  3506 nM (pChEMBL 5.454999923706055)
Descriptors: MW 458.55, ALogP 3.4, HBA 7, HBD 2, PSA 94.45, QED 0.58
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(Nc2ccccc2)cc1
InChIKey: KPNYFXUDBVQRNK-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 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 264.28, ALogP 2.86, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(OC)cc2)cc1)Cc1ccccc1
InChIKey: MUPGCSXBFWLXSZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 481.62, ALogP 3.43, HBA 5, HBD 2, PSA 87.74, QED 0.41