lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3nc(O)oc3c2)c(C)c1
InChIKey: MAWMGCNNJXKZMS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 58700 nM (pChEMBL 4.230000019073486)
Descriptors: MW 318.35, ALogP 2.95, HBA 5, HBD 2, PSA 92.43, QED 0.77
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)NC1CCCC1
InChIKey: HJLVADIYJRSVIR-PEZBUJJGSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  16900 nM (pChEMBL 4.771999835968018)
Descriptors: MW 416.48, ALogP 4.53, HBA 5, HBD 1, PSA 81.43, QED 0.62
Compound (SMILES): O=c1c2ccccc2sn1-c1nc2ccccc2s1
InChIKey: AFZGIXXHGWBHHD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of recombinant human KAT2A using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 284.37, ALogP 3.66, HBA 5, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): CCOc1cc(/C=C2/S/C(=N/c3ccc4ccccc4c3)NC2=O)cc(Cl)c1OCC(=O)O
InChIKey: ACGNBGCZLANJSP-RGVLZGJSSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 482.95, ALogP 5.25, HBA 6, HBD 2, PSA 97.22, QED 0.45
Compound (SMILES): CN(C)C(CNC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccccc1
InChIKey: NDAIWXAKSLKACX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
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 OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 365.48, ALogP 2.45, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CC(Oc1cccc(Br)c1)C(=O)NNC(=O)c1ccccn1
InChIKey: ONFHZHKPXDHPAR-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 364.2, ALogP 2.07, HBA 4, HBD 2, PSA 80.32, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=N/Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIKey: FUXBCYQCVKTGCT-JQIUPULWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 501.91, ALogP 5.07, HBA 8, HBD 2, PSA 156.84, QED 0.24
Compound (SMILES): Cc1ccc2cc(C)c3nnc(SCC(=O)N(C)c4nc(-c5ccccc5)cs4)n3c2c1
InChIKey: MITZTRNYXFKKKQ-UHFFFAOYSA-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 459.6, ALogP 5.38, HBA 7, HBD 0, PSA 63.39, QED 0.33
Compound (SMILES): O=C(NC(NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: HKLRRVPCRDVDOT-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2493]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 511.66, ALogP 5.36, HBA 3, HBD 3, PSA 62.39, QED 0.29
Compound (SMILES): O=C(O)COc1ccc2ccccc2c1
InChIKey: RZCJYMOBWVJQGV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 202.21, ALogP 2.3, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): O=C(N/N=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1cncc(Br)c1
InChIKey: NXGVLZVLFRXGGW-LSFURLLWSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 486.24, ALogP 4.22, HBA 8, HBD 1, PSA 149.86, QED 0.3
Compound (SMILES): O=c1c(Br)ccc(Br)cc1Br
InChIKey: MXXSTRTVSOUGQE-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 3117 nM (pChEMBL 5.510000228881836)
Descriptors: MW 342.81, ALogP 3.33, HBA 1, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): COc1cc(-c2n[nH]c(=S)n2/N=C/c2cccn2C)cc(OC)c1OC
InChIKey: OXYMTUAPHIXAGJ-VCHYOVAHSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.44, ALogP 2.85, HBA 8, HBD 1, PSA 78.59, QED 0.53
Compound (SMILES): Br.CN(C)c1nc(=NCc2cccs2)ss1
InChIKey: BQUMDURJWIQSOG-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 257.41, ALogP 2.43, HBA 6, HBD 0, PSA 28.49, QED 0.79
Compound (SMILES): CC1Cc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2N1C(=O)C1CC1
InChIKey: BMUZQPIUADMFQB-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 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 470.55, ALogP 2.79, HBA 6, HBD 0, PSA 104.07, QED 0.49
Compound (SMILES): C[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccon1)c1ccccc1
InChIKey: IVAFWYSYNSSCQT-SNVBAGLBSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 325.33, ALogP 2.14, HBA 5, HBD 3, PSA 112.91, QED 0.66
Compound (SMILES): COc1[nH]c(/N=C/c2ccccc2)c(C#N)c1C#N
InChIKey: LZFCMQGJYDDMEQ-RQZCQDPDSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 5628 nM (pChEMBL 5.25)
Descriptors: MW 250.26, ALogP 2.52, HBA 4, HBD 1, PSA 84.96, QED 0.85
Compound (SMILES): Nc1cccc2c(O)cc(S(=O)(=O)O)cc12
InChIKey: GGZZISOUXJHYOY-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 29686 nM (pChEMBL 4.53000020980835)
Descriptors: MW 239.25, ALogP 1.37, HBA 4, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1-c1ccccc1C(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: HMLIJGSRQAHTFN-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 = 5123 nM (pChEMBL 5.289999961853027)
Descriptors: MW 758.84, ALogP 9.31, HBA 2, HBD 0, PSA 34.14, QED 0.1
Compound (SMILES): Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])s2)cc1S(=O)(=O)N1CCOCC1
InChIKey: IYOYRXNSHLXJBV-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3778 nM (pChEMBL 5.420000076293945)
Descriptors: MW 411.46, ALogP 2.24, HBA 7, HBD 1, PSA 118.85, QED 0.6
Compound (SMILES): Oc1cc(O)c(Cl)cn1
InChIKey: ZPLQIPFOCGIIHV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 145.54, ALogP 1.15, HBA 3, HBD 2, PSA 53.35, QED 0.58
Compound (SMILES): CCc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)sc1C
InChIKey: YHYFBIDRNOUKBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 424.54, ALogP 2.9, HBA 6, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)COc2ccc(Br)cc2)cc1C
InChIKey: RWIDVNVZMYWKDU-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 484.37, ALogP 1.96, HBA 5, HBD 3, PSA 113.6, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCC(O)C[N+](C)(CCO)CCO.[Cl-]
InChIKey: TVHASYBZQSLFAU-UHFFFAOYSA-M
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 = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.6, ALogP 3.87, HBA 3, HBD 3, PSA 60.69, QED 0.24
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIKey: KHTNQYZKWWXHER-UHFFFAOYSA-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  49730 nM (pChEMBL 4.302999973297119)
Descriptors: MW 311.29, ALogP 3.42, HBA 5, HBD 0, PSA 86.51, QED 0.21
Compound (SMILES): O=S(=O)(O)c1ccc(O)c2cc(Nc3ccccc3)ccc12
InChIKey: AXBQRFCKHZGXSI-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 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CCN(CC)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1.Cl
InChIKey: DFOUTCPHUYDKSD-MGDDWPMISA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 28273 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.54, ALogP 4.3, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): O=c1c2ccccc2oc2ccc(-c3ccc4[nH]ccc4c3)cc12
InChIKey: QHBULSMFFXTEHH-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 = 37950 nM (pChEMBL 4.420000076293945)
Descriptors: MW 311.34, ALogP 5.09, HBA 2, HBD 1, PSA 46, QED 0.44
Compound (SMILES): CCN(CC)CCCNc1[nH]c2ccccc2c2nc3ccc(OC)cc3c1-2.Cl
InChIKey: PECPEZMGNAAPGL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67524 nM (pChEMBL 4.171000003814697)
Descriptors: MW 376.5, ALogP 4.97, HBA 4, HBD 2, PSA 53.18, QED 0.43
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)c1ccc(N2CCCC2=O)cc1
InChIKey: NUQRZCQCNZXQOX-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 527.52, ALogP 3.03, HBA 6, HBD 1, PSA 105.25, QED 0.59
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)cc1
InChIKey: FRHNCSSFGOEQQE-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 453.56, ALogP 2.7, HBA 5, HBD 0, PSA 78, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: XAYUBJJWLVNUMR-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 467.59, ALogP 3.04, HBA 5, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)NC1CCCC1
InChIKey: HJLVADIYJRSVIR-PEZBUJJGSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  10400 nM (pChEMBL 4.982999801635742)
Descriptors: MW 416.48, ALogP 4.53, HBA 5, HBD 1, PSA 81.43, QED 0.62
Compound (SMILES): CCOc1cc(/C=C2/S/C(=N/c3ccc4ccccc4c3)NC2=O)cc(Cl)c1OCC(=O)O
InChIKey: ACGNBGCZLANJSP-RGVLZGJSSA-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 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 482.95, ALogP 5.25, HBA 6, HBD 2, PSA 97.22, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=N/Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIKey: FUXBCYQCVKTGCT-JQIUPULWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 501.91, ALogP 5.07, HBA 8, HBD 2, PSA 156.84, QED 0.24
Compound (SMILES): Cc1ccc2cc(C)c3nnc(SCC(=O)N(C)c4nc(-c5ccccc5)cs4)n3c2c1
InChIKey: MITZTRNYXFKKKQ-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 459.6, ALogP 5.38, HBA 7, HBD 0, PSA 63.39, QED 0.33
Compound (SMILES): O=C(NC(NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: HKLRRVPCRDVDOT-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2491]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 511.66, ALogP 5.36, HBA 3, HBD 3, PSA 62.39, QED 0.29
Compound (SMILES): O=C(O)COc1ccc2ccccc2c1
InChIKey: RZCJYMOBWVJQGV-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.21, ALogP 2.3, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): O=C(N/N=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1cncc(Br)c1
InChIKey: NXGVLZVLFRXGGW-LSFURLLWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 486.24, ALogP 4.22, HBA 8, HBD 1, PSA 149.86, QED 0.3
Compound (SMILES): O=c1c(Br)ccc(Br)cc1Br
InChIKey: MXXSTRTVSOUGQE-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 342.81, ALogP 3.33, HBA 1, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): C[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccon1)c1ccccc1
InChIKey: IVAFWYSYNSSCQT-SNVBAGLBSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 325.33, ALogP 2.14, HBA 5, HBD 3, PSA 112.91, QED 0.66
Compound (SMILES): COc1[nH]c(/N=C/c2ccccc2)c(C#N)c1C#N
InChIKey: LZFCMQGJYDDMEQ-RQZCQDPDSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.26, ALogP 2.52, HBA 4, HBD 1, PSA 84.96, QED 0.85
Compound (SMILES): Nc1cccc2c(O)cc(S(=O)(=O)O)cc12
InChIKey: GGZZISOUXJHYOY-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  42740 nM (pChEMBL 4.36899995803833)
Descriptors: MW 239.25, ALogP 1.37, HBA 4, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1-c1ccccc1C(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: HMLIJGSRQAHTFN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
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 OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92454 nM (pChEMBL 4.033999919891357)
Descriptors: MW 758.84, ALogP 9.31, HBA 2, HBD 0, PSA 34.14, QED 0.1
Compound (SMILES): Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])s2)cc1S(=O)(=O)N1CCOCC1
InChIKey: IYOYRXNSHLXJBV-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  5920 nM (pChEMBL 5.228000164031982)
Descriptors: MW 411.46, ALogP 2.24, HBA 7, HBD 1, PSA 118.85, QED 0.6
Compound (SMILES): Oc1cc(O)c(Cl)cn1
InChIKey: ZPLQIPFOCGIIHV-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 145.54, ALogP 1.15, HBA 3, HBD 2, PSA 53.35, QED 0.58
Compound (SMILES): CCc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)sc1C
InChIKey: YHYFBIDRNOUKBC-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 424.54, ALogP 2.9, HBA 6, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCC(O)C[N+](C)(CCO)CCO.[Cl-]
InChIKey: TVHASYBZQSLFAU-UHFFFAOYSA-M
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 360.6, ALogP 3.87, HBA 3, HBD 3, PSA 60.69, QED 0.24
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIKey: KHTNQYZKWWXHER-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  5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 311.29, ALogP 3.42, HBA 5, HBD 0, PSA 86.51, QED 0.21
Compound (SMILES): O=S(=O)(O)c1ccc(O)c2cc(Nc3ccccc3)ccc12
InChIKey: AXBQRFCKHZGXSI-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CCN(CC)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1.Cl
InChIKey: DFOUTCPHUYDKSD-MGDDWPMISA-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4719 nM (pChEMBL 5.329999923706055)
Descriptors: MW 402.54, ALogP 4.3, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): O=c1c2ccccc2oc2ccc(-c3ccc4[nH]ccc4c3)cc12
InChIKey: QHBULSMFFXTEHH-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 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 311.34, ALogP 5.09, HBA 2, HBD 1, PSA 46, QED 0.44
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)c1ccc(N2CCCC2=O)cc1
InChIKey: NUQRZCQCNZXQOX-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 527.52, ALogP 3.03, HBA 6, HBD 1, PSA 105.25, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: XAYUBJJWLVNUMR-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 467.59, ALogP 3.04, HBA 5, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)NC1CCCC1
InChIKey: HJLVADIYJRSVIR-PEZBUJJGSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.48, ALogP 4.53, HBA 5, HBD 1, PSA 81.43, QED 0.62
Compound (SMILES): CCOc1cc(/C=C2/S/C(=N/c3ccc4ccccc4c3)NC2=O)cc(Cl)c1OCC(=O)O
InChIKey: ACGNBGCZLANJSP-RGVLZGJSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 482.95, ALogP 5.25, HBA 6, HBD 2, PSA 97.22, QED 0.45
Compound (SMILES): Cc1ccc2cc(C)c3nnc(SCC(=O)N(C)c4nc(-c5ccccc5)cs4)n3c2c1
InChIKey: MITZTRNYXFKKKQ-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 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 459.6, ALogP 5.38, HBA 7, HBD 0, PSA 63.39, QED 0.33
Compound (SMILES): O=C(NC(NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: HKLRRVPCRDVDOT-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2497]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 511.66, ALogP 5.36, HBA 3, HBD 3, PSA 62.39, QED 0.29
Compound (SMILES): O=C(O)COc1ccc2ccccc2c1
InChIKey: RZCJYMOBWVJQGV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.21, ALogP 2.3, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): O=C(N/N=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1cncc(Br)c1
InChIKey: NXGVLZVLFRXGGW-LSFURLLWSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 486.24, ALogP 4.22, HBA 8, HBD 1, PSA 149.86, QED 0.3
Compound (SMILES): O=c1c(Br)ccc(Br)cc1Br
InChIKey: MXXSTRTVSOUGQE-UHFFFAOYSA-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  4803 nM (pChEMBL 5.317999839782715)
Descriptors: MW 342.81, ALogP 3.33, HBA 1, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): COc1[nH]c(/N=C/c2ccccc2)c(C#N)c1C#N
InChIKey: LZFCMQGJYDDMEQ-RQZCQDPDSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.26, ALogP 2.52, HBA 4, HBD 1, PSA 84.96, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])s2)cc1S(=O)(=O)N1CCOCC1
InChIKey: IYOYRXNSHLXJBV-UHFFFAOYSA-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 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 411.46, ALogP 2.24, HBA 7, HBD 1, PSA 118.85, QED 0.6
Compound (SMILES): Oc1cc(O)c(Cl)cn1
InChIKey: ZPLQIPFOCGIIHV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 145.54, ALogP 1.15, HBA 3, HBD 2, PSA 53.35, QED 0.58
Compound (SMILES): CCc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)sc1C
InChIKey: YHYFBIDRNOUKBC-UHFFFAOYSA-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 424.54, ALogP 2.9, HBA 6, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): O=S(=O)(O)c1ccc(O)c2cc(Nc3ccccc3)ccc12
InChIKey: AXBQRFCKHZGXSI-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  19630 nM (pChEMBL 4.706999778747559)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CCN(CC)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1.Cl
InChIKey: DFOUTCPHUYDKSD-MGDDWPMISA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 3876 nM (pChEMBL 5.409999847412109)
Descriptors: MW 402.54, ALogP 4.3, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)c1ccc(N2CCCC2=O)cc1
InChIKey: NUQRZCQCNZXQOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 527.52, ALogP 3.03, HBA 6, HBD 1, PSA 105.25, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: XAYUBJJWLVNUMR-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID434981, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.59, ALogP 3.04, HBA 5, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): CCOc1cc(/C=C2/S/C(=N/c3ccc4ccccc4c3)NC2=O)cc(Cl)c1OCC(=O)O
InChIKey: ACGNBGCZLANJSP-RGVLZGJSSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 482.95, ALogP 5.25, HBA 6, HBD 2, PSA 97.22, QED 0.45
Compound (SMILES): Cc1ccc2cc(C)c3nnc(SCC(=O)N(C)c4nc(-c5ccccc5)cs4)n3c2c1
InChIKey: MITZTRNYXFKKKQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 459.6, ALogP 5.38, HBA 7, HBD 0, PSA 63.39, QED 0.33
Compound (SMILES): O=C(NC(NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: HKLRRVPCRDVDOT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 511.66, ALogP 5.36, HBA 3, HBD 3, PSA 62.39, QED 0.29
Compound (SMILES): O=C(O)COc1ccc2ccccc2c1
InChIKey: RZCJYMOBWVJQGV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.21, ALogP 2.3, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): O=C(N/N=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1cncc(Br)c1
InChIKey: NXGVLZVLFRXGGW-LSFURLLWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 486.24, ALogP 4.22, HBA 8, HBD 1, PSA 149.86, QED 0.3
Compound (SMILES): COc1[nH]c(/N=C/c2ccccc2)c(C#N)c1C#N
InChIKey: LZFCMQGJYDDMEQ-RQZCQDPDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.26, ALogP 2.52, HBA 4, HBD 1, PSA 84.96, QED 0.85
Compound (SMILES): Oc1cc(O)c(Cl)cn1
InChIKey: ZPLQIPFOCGIIHV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 145.54, ALogP 1.15, HBA 3, HBD 2, PSA 53.35, QED 0.58
Compound (SMILES): O=S(=O)(O)c1ccc(O)c2cc(Nc3ccccc3)ccc12
InChIKey: AXBQRFCKHZGXSI-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  11600 nM (pChEMBL 4.935999870300293)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CCN(CC)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1.Cl
InChIKey: DFOUTCPHUYDKSD-MGDDWPMISA-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  49781 nM (pChEMBL 4.302999973297119)
Descriptors: MW 402.54, ALogP 4.3, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): O=C(O)COc1ccc2ccccc2c1
InChIKey: RZCJYMOBWVJQGV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 202.21, ALogP 2.3, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): O=C(N/N=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1cncc(Br)c1
InChIKey: NXGVLZVLFRXGGW-LSFURLLWSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 486.24, ALogP 4.22, HBA 8, HBD 1, PSA 149.86, QED 0.3
Compound (SMILES): COc1[nH]c(/N=C/c2ccccc2)c(C#N)c1C#N
InChIKey: LZFCMQGJYDDMEQ-RQZCQDPDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.26, ALogP 2.52, HBA 4, HBD 1, PSA 84.96, QED 0.85
Compound (SMILES): Oc1cc(O)c(Cl)cn1
InChIKey: ZPLQIPFOCGIIHV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 145.54, ALogP 1.15, HBA 3, HBD 2, PSA 53.35, QED 0.58
Compound (SMILES): O=S(=O)(O)c1ccc(O)c2cc(Nc3ccccc3)ccc12
InChIKey: AXBQRFCKHZGXSI-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61956
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a SUMO2 fluorescence resonance energy transfer selectivity assay. (Class of assay: confirmatory) 
Measurement: IC50  580 nM (pChEMBL 6.236999988555908)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): O=C(N/N=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1cncc(Br)c1
InChIKey: NXGVLZVLFRXGGW-LSFURLLWSA-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 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 486.24, ALogP 4.22, HBA 8, HBD 1, PSA 149.86, QED 0.3
Compound (SMILES): COc1[nH]c(/N=C/c2ccccc2)c(C#N)c1C#N
InChIKey: LZFCMQGJYDDMEQ-RQZCQDPDSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.26, ALogP 2.52, HBA 4, HBD 1, PSA 84.96, QED 0.85
Compound (SMILES): Oc1cc(O)c(Cl)cn1
InChIKey: ZPLQIPFOCGIIHV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 145.54, ALogP 1.15, HBA 3, HBD 2, PSA 53.35, QED 0.58
Compound (SMILES): O=S(=O)(O)c1ccc(O)c2cc(Nc3ccccc3)ccc12
InChIKey: AXBQRFCKHZGXSI-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  880 nM (pChEMBL 6.056000232696533)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): O=C(N/N=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1cncc(Br)c1
InChIKey: NXGVLZVLFRXGGW-LSFURLLWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.24, ALogP 4.22, HBA 8, HBD 1, PSA 149.86, QED 0.3
Compound (SMILES): COc1[nH]c(/N=C/c2ccccc2)c(C#N)c1C#N
InChIKey: LZFCMQGJYDDMEQ-RQZCQDPDSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 875 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.26, ALogP 2.52, HBA 4, HBD 1, PSA 84.96, QED 0.85
Compound (SMILES): Oc1cc(O)c(Cl)cn1
InChIKey: ZPLQIPFOCGIIHV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 145.54, ALogP 1.15, HBA 3, HBD 2, PSA 53.35, QED 0.58