lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(N3CCN(c4ccccn4)CC3)cc(O)c21
InChIKey: ABYPBQOQDABUFZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 351.36, ALogP 1.75, HBA 7, HBD 2, PSA 93.97, QED 0.8
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C
InChIKey: XEFWFPZSPGGVAZ-JFLMPSFJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.55, ALogP 4.9, HBA 5, HBD 1, PSA 64.21, QED 0.35
Compound (SMILES): Nc1cc2nc(O)c3ccccc3c2cc1[N+](=O)[O-]
InChIKey: KDDNKYZKYOIZHD-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  51770 nM (pChEMBL 4.285999774932861)
Descriptors: MW 255.23, ALogP 2.58, HBA 5, HBD 2, PSA 102.28, QED 0.3
Compound (SMILES): Cc1nc(N2CCN(C(=O)NCc3ccccc3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: YYCKOMWYJTYGLL-UHFFFAOYSA-N
Target: G-protein coupled receptor 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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 421.57, ALogP 3.91, HBA 5, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccc2)cc1
InChIKey: RMKGBJHRBOBCKZ-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.43, ALogP 1.98, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): CS(=O)(=O)Nc1cccc2[nH]ncc12
InChIKey: CAMWAWBWBXRPRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human Gst-tagged JAK1 (850 to 1154 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 40 mins by HTRF assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 211.25, ALogP 0.93, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(C)cc3)c2=O)cc1OC
InChIKey: MOVNVAXSFDNDNS-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.81, ALogP 4, HBA 6, HBD 0, PSA 62.58, QED 0.68
Compound (SMILES): Cc1ccc2cccc(OCC(=O)NCCC3=CCCCC3)c2n1
InChIKey: JMZSAKIJTVNTFU-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  2828 nM (pChEMBL 5.548999786376953)
Descriptors: MW 324.42, ALogP 3.93, HBA 3, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): Cc1cc2oc3ccc(NCCC4CCCN4C)cc3c(=O)c2cc1C
InChIKey: PTGLKKAYOKIELG-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 17570 nM (pChEMBL 4.75)
Descriptors: MW 350.46, ALogP 4.46, HBA 4, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)n(C)n1
InChIKey: HPSVJRBUHQCFRE-UHFFFAOYSA-N
Target: 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 353.4, ALogP 2.86, HBA 5, HBD 1, PSA 64.74, QED 0.79
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WESAETZDLJDTJS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 349.8, ALogP 2.89, HBA 5, HBD 1, PSA 81.06, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)n1sc2ccccc2c1=O
InChIKey: MKGBIVLMGRCBGI-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assessed as accumulation of 7-AMC incubated for 10 mins followed by substrate addition measured for 10 mins by fluorimetric analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 270.31, ALogP 3.14, HBA 4, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): N#Cc1ccc2c(=O)n(-c3ccccc3)sc2c1
InChIKey: QIHNZKHMYIYHED-UHFFFAOYSA-N
Target: 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 252.3, ALogP 2.92, HBA 4, HBD 0, PSA 45.79, QED 0.67
Compound (SMILES): Cn1c(=O)[nH]c2nncnc2c1=O
InChIKey: ZLLAXLPOOMLVRF-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 179.14, ALogP -1.59, HBA 6, HBD 1, PSA 93.53, QED 0.53
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cccc1C
InChIKey: SSMTUGVTULQMSP-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at LHCGR (unknown origin)
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 468.55, ALogP 6.25, HBA 5, HBD 1, PSA 63.94, QED 0.35
Compound (SMILES): CCc1ccc(Oc2c(Cl)cnn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: FPOISEYHNOEDPU-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 340.81, ALogP 4.55, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2cncc(Br)c2)c1
InChIKey: RKZXKZDUFWNPIO-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 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 = 11050 nM (pChEMBL 4.960000038146973)
Descriptors: MW 462.33, ALogP 3.91, HBA 5, HBD 2, PSA 97.39, QED 0.58
Compound (SMILES): COCCCNC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: XNZCEUIXIZLUQA-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 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 395.46, ALogP 2.01, HBA 7, HBD 2, PSA 101.48, QED 0.49
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1
InChIKey: SIQGKPGBLYKQBB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56696
Assay: Activation of human Kv7.4 by patch clamp method
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 257.38, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC3CCCc4c3cnn4-c3ccccc3F)n(C)n2)cc1
InChIKey: JDMDWRLYDBPJEO-UHFFFAOYSA-N
Target: 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 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 445.5, ALogP 4.23, HBA 6, HBD 1, PSA 73.97, QED 0.5
Compound (SMILES): CN1N=C(N)c2cn(C3OC(COP(=O)(O)O)C(O)C3O)c3ncnc1c23
InChIKey: URLYINUFLXOMHP-UHFFFAOYSA-N
Target: 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 400.29, ALogP -1.77, HBA 11, HBD 5, PSA 188.78, QED 0.37
Compound (SMILES): Nc1nc(O)nc(O)c1N=Cc1ccccc1
InChIKey: AOMWJLMARVDUEP-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 230.23, ALogP 1.22, HBA 6, HBD 3, PSA 104.62, QED 0.67
Compound (SMILES): CC(C)OC(=O)CSc1nc(-c2ccc(F)cc2)nc2ccc(F)cc12
InChIKey: RFWFCGZFCNFMDR-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 374.41, ALogP 4.62, HBA 5, HBD 0, PSA 52.08, QED 0.37
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2ccccc2NC(=O)c2ccco2)c1
InChIKey: NRNPKLLKMLUMSY-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35862 nM (pChEMBL 4.445000171661377)
Descriptors: MW 366.37, ALogP 3.8, HBA 5, HBD 2, PSA 89.8, QED 0.69
Compound (SMILES): O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccccc2)CC1
InChIKey: NAGHLZPRCQGGKY-UHFFFAOYSA-N
Target: G-protein coupled receptor 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 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 389.46, ALogP 3.4, HBA 5, HBD 0, PSA 68.34, QED 0.69
Compound (SMILES): Cc1cccc(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)c1
InChIKey: IKRADFMZHVFMPG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.66, ALogP 3.93, HBA 3, HBD 2, PSA 54.02, QED 0.64
Compound (SMILES): S=C(NC1CCCCC1)c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: ZTHJFIXAMCAVSF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.54, ALogP 5.32, HBA 3, HBD 1, PSA 26.19, QED 0.59
Compound (SMILES): O=C(Cn1sc2cc(F)ccc2c1=O)Nc1ccccc1
InChIKey: FSOOITRATZAWMN-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 302.33, ALogP 2.84, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): COc1cc(OC)cc(-c2cc3ccccc3c(=O)o2)c1
InChIKey: BZQKBBUCZMMHAQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: SSAMIOWVUGBIJK-VULZFCBJSA-N
Target: Glucose-6-phosphate 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 414.4, ALogP 2.97, HBA 7, HBD 0, PSA 137.49, QED 0.43
Compound (SMILES): Cc1nc(N2CCN(C(=O)COc3ccccc3C)CC2)c2c3c(sc2n1)CCCC3
InChIKey: VAIMDXGIRALYIF-UHFFFAOYSA-N
Target: G-protein coupled receptor 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 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 436.58, ALogP 3.91, HBA 6, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(C4CC4)cc3)c2=O)cc1
InChIKey: HPTGCJTXJCOTKX-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 368.82, ALogP 4.56, HBA 5, HBD 0, PSA 53.35, QED 0.66
Compound (SMILES): O=C1OC(c2ccc3ccccc3c2O)(c2ccc3ccccc3c2O)c2ccccc21
InChIKey: QELHXIAPFXFETO-UHFFFAOYSA-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  20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 418.45, ALogP 5.87, HBA 4, HBD 2, PSA 66.76, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(C(c2cccs2)C(C)NC(=O)c2ccco2)CC1
InChIKey: MZLRVIBSEQHNCE-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 = 50331 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.55, ALogP 4.03, HBA 6, HBD 1, PSA 57.95, QED 0.62
Compound (SMILES): COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccco2)cc1
InChIKey: NFUPYPDUPZTSAM-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 = 8436 nM (pChEMBL 5.070000171661377)
Descriptors: MW 483.55, ALogP 2.87, HBA 8, HBD 3, PSA 153.78, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: BKUXDUXKCWEFET-NRFANRHFSA-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 355.44, ALogP 4.21, HBA 2, HBD 2, PSA 57.78, QED 0.54
Compound (SMILES): COC(=O)c1cnn(-c2ccccc2)c1/C=N/NC(=S)Nc1ccc(Cl)cc1
InChIKey: QPIZDCSLLOXNMH-CIAFOILYSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 413.89, ALogP 3.63, HBA 6, HBD 2, PSA 80.54, QED 0.29
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC(c3cccs3)N3CCOCC3)c2)cc1
InChIKey: JPMSNHIXZAXXEC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 499.66, ALogP 3.68, HBA 6, HBD 1, PSA 78.95, QED 0.51
Compound (SMILES): O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccccc2)CCCC1
InChIKey: KTBYKHKWIFIFAK-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 417.51, ALogP 4.18, HBA 5, HBD 0, PSA 68.34, QED 0.64
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)CC2)c1C
InChIKey: DOFHYXBPOKRVPS-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 441.6, ALogP 3.44, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): CCOc1ccc(-c2nc(N)ncc2-c2ccccc2OC)c(O)c1
InChIKey: NLQKHLWJIQQKDD-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, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 337.38, ALogP 3.51, HBA 6, HBD 2, PSA 90.49, QED 0.74
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1F)S2
InChIKey: SPCVDRWAFFUROT-FYJGNVAPSA-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 425.53, ALogP 4.13, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nn[nH]n2)cc1
InChIKey: FZRYOABWZQVUIW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 295.3, ALogP 2.13, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): Cc1ccccc1CNC(=O)CCCC(=O)n1nc(C)c2ccccc21
InChIKey: WVZZOKWKSXXCKJ-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 = 19971 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.43, ALogP 3.78, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)c1cccnc1
InChIKey: PJXSSNFDSOFYGC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 282.26, ALogP 1, HBA 7, HBD 0, PSA 86.97, QED 0.67
Compound (SMILES): CCOc1ccc(Nc2ccc(N)c(S(=O)(=O)O)c2)cc1
InChIKey: GOKRPRJULNBFNL-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 308.36, ALogP 2.66, HBA 5, HBD 3, PSA 101.65, QED 0.58
Compound (SMILES): CCCC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: QRIWUMQXJVSZPA-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 6778 nM (pChEMBL 5.170000076293945)
Descriptors: MW 277.71, ALogP 2.43, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-YDZHTSKRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c(C(F)(F)F)c1
InChIKey: XOGVBSMKUGDSAF-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 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 450.49, ALogP 5.9, HBA 6, HBD 0, PSA 43.6, QED 0.27
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc1c(=O)n(-c3ccc(Cl)cc3)sc21
InChIKey: YPGYHGUSLUJPJD-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.83, ALogP 4.48, HBA 5, HBD 0, PSA 56.14, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1
InChIKey: GRPZEPZESNEBNA-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 = 6373 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.33, ALogP 2.1, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): Cc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: RFWIIYGEWIILKE-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 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 472.59, ALogP 2.59, HBA 7, HBD 1, PSA 74.88, QED 0.42
Compound (SMILES): Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1C2=NO
InChIKey: UCHJWUYKBDWOMC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 255.23, ALogP 2.38, HBA 5, HBD 2, PSA 101.75, QED 0.3
Compound (SMILES): Clc1nss/c1=N\c1cccnc1
InChIKey: OTJWASKIOPCIDV-YFHOEESVSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 65800 nM (pChEMBL 4.182000160217285)
Descriptors: MW 229.72, ALogP 2.49, HBA 5, HBD 0, PSA 38.14, QED 0.71
Compound (SMILES): O=C1C=CC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChIKey: NLQWHIOPRSWUAS-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 380.87, ALogP 3.77, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): O=C1C=CC2(C=C1)O[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)O2
InChIKey: UQYRAZQBGUKVIA-NHCUHLMSSA-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  49620 nM (pChEMBL 4.303999900817871)
Descriptors: MW 332.4, ALogP 3.65, HBA 3, HBD 0, PSA 35.53, QED 0.86
Compound (SMILES): CSc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: WWBBFDGOQJQXFK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 388.54, ALogP 5.22, HBA 3, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CN(C)C1(CNC(=O)c2ccc(Br)cc2)CCCCC1
InChIKey: RHNRWKLWYAKABH-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 > 92498 nM (pChEMBL 4.033999919891357)
Descriptors: MW 339.28, ALogP 3.44, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)N[C@@H](CCSC)C(=O)N1CCC(C(=O)O)CC1)n2C
InChIKey: XDCAIEYFOOMBOW-KRWDZBQOSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 8082 nM (pChEMBL 5.090000152587891)
Descriptors: MW 447.56, ALogP 2.36, HBA 6, HBD 2, PSA 100.87, QED 0.64
Compound (SMILES): Oc1ccc(C=NN=C2c3ccccc3-c3ccccc32)c(O)c1
InChIKey: FZAYTWWVJWFDJS-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 314.34, ALogP 3.95, HBA 4, HBD 2, PSA 65.18, QED 0.43
Compound (SMILES): C[N+]1(CC(=O)OCCCc2ccccc2)CCOCC1.[I-]
InChIKey: NEQOLWREAALSLP-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 278.37, ALogP 1.64, HBA 3, HBD 0, PSA 35.53, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: JTYRJSDKWQYIEE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.46, ALogP 2.03, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)ccc1OCc1ccc(Cl)cc1
InChIKey: GHKVGXGHSJFEEO-WSDLNYQXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using 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 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 512.01, ALogP 6.03, HBA 6, HBD 1, PSA 76.07, QED 0.31
Compound (SMILES): Cc1csc(CN(C)c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)n1
InChIKey: BYMPGMQLSBLSIU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of Dyrk1B kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 390.47, ALogP 4.43, HBA 7, HBD 0, PSA 60.37, QED 0.51
Compound (SMILES): Cc1ccccc1C(=O)Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: LEVKCXGFIWHMKH-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 375.86, ALogP 5.3, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): O=C(CCl)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: JVUZXGLPFQGTHH-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7849 nM (pChEMBL 5.110000133514404)
Descriptors: MW 343.84, ALogP 2.11, HBA 4, HBD 2, PSA 87.63, QED 0.82
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2O)cc1
InChIKey: VIHQBGAXOJMMCM-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). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 315.35, ALogP 2.67, HBA 5, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): O=C(NN=Cc1ccc(N(CCCl)CCCl)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: HQSZFBZWHLZCCR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.32, ALogP 3.78, HBA 4, HBD 2, PSA 77.56, QED 0.18
Compound (SMILES): O=c1c2ccccc2sn1-c1ccccc1F
InChIKey: IFVNDQLFGOHRTK-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cccc(C=NNc2ccc3ccccc3n2)c1O
InChIKey: RLGCDBYMJUKHRX-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 = 2761 nM (pChEMBL 5.559999942779541)
Descriptors: MW 308.3, ALogP 3.29, HBA 6, HBD 2, PSA 100.65, QED 0.44
Compound (SMILES): O=c1c2cc([N+](=O)[O-])ccc2sn1-c1ccccc1
InChIKey: MKTFTTAOICEELK-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 = 33024 nM (pChEMBL 4.480000019073486)
Descriptors: MW 272.29, ALogP 2.96, HBA 5, HBD 0, PSA 65.14, QED 0.53
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1ccccc1
InChIKey: DSSXORGEYXPNQS-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of phosphomannose isomerase (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(N3CCN(c4ccccn4)CC3)cc(O)c21
InChIKey: ABYPBQOQDABUFZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.36, ALogP 1.75, HBA 7, HBD 2, PSA 93.97, QED 0.8
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C
InChIKey: XEFWFPZSPGGVAZ-JFLMPSFJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.55, ALogP 4.9, HBA 5, HBD 1, PSA 64.21, QED 0.35
Compound (SMILES): Nc1cc2nc(O)c3ccccc3c2cc1[N+](=O)[O-]
InChIKey: KDDNKYZKYOIZHD-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61956
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a SUMO2 fluorescence polarization selectivity assay. (Class of assay: confirmatory) 
Measurement: IC50  45660 nM (pChEMBL 4.340000152587891)
Descriptors: MW 255.23, ALogP 2.58, HBA 5, HBD 2, PSA 102.28, QED 0.3
Compound (SMILES): Cc1nc(N2CCN(C(=O)NCc3ccccc3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: YYCKOMWYJTYGLL-UHFFFAOYSA-N
Target: 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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 15200 nM (pChEMBL 4.817999839782715)
Descriptors: MW 421.57, ALogP 3.91, HBA 5, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccc2)cc1
InChIKey: RMKGBJHRBOBCKZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.43, ALogP 1.98, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): CS(=O)(=O)Nc1cccc2[nH]ncc12
InChIKey: CAMWAWBWBXRPRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human Gst-tagged JAK1 (850 to 1154 residues) expressed in baculovirus using biotin-synthetic peptide as substrate after 40 mins by HTRF assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 211.25, ALogP 0.93, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): N#Cc1ccc2c(=O)n(-c3ccccc3)sc2c1
InChIKey: QIHNZKHMYIYHED-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 252.3, ALogP 2.92, HBA 4, HBD 0, PSA 45.79, QED 0.67
Compound (SMILES): Cn1c(=O)[nH]c2nncnc2c1=O
InChIKey: ZLLAXLPOOMLVRF-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 179.14, ALogP -1.59, HBA 6, HBD 1, PSA 93.53, QED 0.53
Compound (SMILES): COCCCNC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: XNZCEUIXIZLUQA-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 395.46, ALogP 2.01, HBA 7, HBD 2, PSA 101.48, QED 0.49
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1
InChIKey: SIQGKPGBLYKQBB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56696
Assay: PUBCHEM_BIOASSAY: Mode of action assay- Specificity dose response assay for the KCNQ2 activators in the KCNQ4 expressing cells by the Tl flux. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287]
Measurement: EC50  2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 257.38, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CN1N=C(N)c2cn(C3OC(COP(=O)(O)O)C(O)C3O)c3ncnc1c23
InChIKey: URLYINUFLXOMHP-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 29570 nM (pChEMBL 4.53000020980835)
Descriptors: MW 400.29, ALogP -1.77, HBA 11, HBD 5, PSA 188.78, QED 0.37
Compound (SMILES): Nc1nc(O)nc(O)c1N=Cc1ccccc1
InChIKey: AOMWJLMARVDUEP-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 230.23, ALogP 1.22, HBA 6, HBD 3, PSA 104.62, QED 0.67
Compound (SMILES): O=C(N1CCC(n2nc(-c3ccccc3)oc2=O)CC1)C1(c2ccccc2)CC1
InChIKey: NAGHLZPRCQGGKY-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 389.46, ALogP 3.4, HBA 5, HBD 0, PSA 68.34, QED 0.69
Compound (SMILES): Cc1cccc(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)c1
InChIKey: IKRADFMZHVFMPG-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.66, ALogP 3.93, HBA 3, HBD 2, PSA 54.02, QED 0.64
Compound (SMILES): S=C(NC1CCCCC1)c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: ZTHJFIXAMCAVSF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.54, ALogP 5.32, HBA 3, HBD 1, PSA 26.19, QED 0.59
Compound (SMILES): COc1cc(OC)cc(-c2cc3ccccc3c(=O)o2)c1
InChIKey: BZQKBBUCZMMHAQ-UHFFFAOYSA-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 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: SSAMIOWVUGBIJK-VULZFCBJSA-N
Target: 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.4, ALogP 2.97, HBA 7, HBD 0, PSA 137.49, QED 0.43
Compound (SMILES): Cc1nc(N2CCN(C(=O)COc3ccccc3C)CC2)c2c3c(sc2n1)CCCC3
InChIKey: VAIMDXGIRALYIF-UHFFFAOYSA-N
Target: 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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 13100 nM (pChEMBL 4.882999897003174)
Descriptors: MW 436.58, ALogP 3.91, HBA 6, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): O=C1OC(c2ccc3ccccc3c2O)(c2ccc3ccccc3c2O)c2ccccc21
InChIKey: QELHXIAPFXFETO-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 418.45, ALogP 5.87, HBA 4, HBD 2, PSA 66.76, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(C(c2cccs2)C(C)NC(=O)c2ccco2)CC1
InChIKey: MZLRVIBSEQHNCE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 425.55, ALogP 4.03, HBA 6, HBD 1, PSA 57.95, QED 0.62