lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1n[nH]c(Cn2cncn2)n1
InChIKey: BZSSGVBNSBUNJF-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 337.27, ALogP 1.72, HBA 6, HBD 2, PSA 101.38, QED 0.75
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c(Cl)c1
InChIKey: CHDLYHTXJUVGMK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID449737]
Measurement: EC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 433.39, ALogP 6.05, HBA 6, HBD 0, PSA 43.6, QED 0.35
Compound (SMILES): N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)cc1
InChIKey: AVLXSCZSESAVBL-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.54, ALogP 2.37, HBA 5, HBD 0, PSA 84.72, QED 0.73
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc1OCC
InChIKey: PFGLPDBPOYUXEK-STBIYBPSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.62, ALogP 6.42, HBA 7, HBD 2, PSA 84.84, QED 0.19
Compound (SMILES): O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccc(Cl)cc1
InChIKey: UIKJGARBOREAPL-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.83, ALogP 1.99, HBA 5, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): Br.O=[N+]([O-])c1ccc(N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: DQWPIKAAAUHCSN-HYEBSWNJSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 599.09, ALogP 5.46, HBA 10, HBD 2, PSA 139.06, QED 0.15
Compound (SMILES): COc1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1
InChIKey: ILKGZCQNPRKMJP-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.71, ALogP 4.62, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CC1=C(O)C(O)=C(C2=C(O)C(O)=C(C)C(=O)C2=O)C(=O)C1=O
InChIKey: IXPNKNQCMVKKQH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 306.23, ALogP 0.58, HBA 8, HBD 4, PSA 149.2, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2n[nH]c(-c3ccncc3)n2)cc1
InChIKey: YPFPHVIHIWFUMZ-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 295.3, ALogP 2.13, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(C)cc4)CC3)cc2CC1C
InChIKey: SWXLNLBTHNSVSB-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 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 413.54, ALogP 2.8, HBA 4, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1
InChIKey: HHCJFOCCKUSTFY-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 491.06, ALogP 3.46, HBA 5, HBD 0, PSA 64.17, QED 0.64
Compound (SMILES): N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: QKLASGDQCHUAJT-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 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 405.5, ALogP 3.31, HBA 6, HBD 2, PSA 92.25, QED 0.65
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3Br)ccc12
InChIKey: UDVCXTJFAHGQIZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 417.26, ALogP 4.38, HBA 4, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): CCOC(=O)c1c2c(n(Cc3ccccc3)c1C)C(=O)C(=O)c1ccccc1-2
InChIKey: FPJGLEYOEDMWDB-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-B3): Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of phospholipase C isozymes (PLC-gamma1).   (Class of assay: confirmatory) 
Measurement: IC50 = 28304 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.41, ALogP 4.07, HBA 5, HBD 0, PSA 65.37, QED 0.51
Compound (SMILES): O=C(NC(=S)Nc1cccc2cccnc12)c1cccs1
InChIKey: XDHSYBVDZZESJO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 > 5523 nM (pChEMBL 5.257999897003174)
Descriptors: MW 313.41, ALogP 3.42, HBA 4, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=C(NCCCCc1ccccc1)NC[C@@H]1CC[C@@H](Cc2ccc(-c3ccccc3)cc2)O1
InChIKey: ZMFMXLUFGRGZSQ-NSOVKSMOSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 442.6, ALogP 5.77, HBA 2, HBD 2, PSA 50.36, QED 0.39
Compound (SMILES): COc1ccccc1NC(=O)c1cc2ccccc2o/c1=N\O
InChIKey: LSTLIORCEMTQDG-ZPHPHTNESA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.31, ALogP 2.98, HBA 5, HBD 2, PSA 84.06, QED 0.58
Compound (SMILES): COc1cc(C(=S)NCc2ccc(F)c(C)c2)ccc1O
InChIKey: IRFCUPDKVSQYCI-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 305.37, ALogP 3.31, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): Cc1cc(C)c2c(=N)c3ccccc3n(CCCCCCCCn3c4ccccc4c(=N)c4c(C)cc(C)nc43)c2n1.Cl
InChIKey: HBKUXCGREBXUKR-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  4830 nM (pChEMBL 5.315999984741211)
Descriptors: MW 556.76, ALogP 7.93, HBA 6, HBD 2, PSA 83.34, QED 0.14
Compound (SMILES): Cc1csc(-n2sc3ccccc3c2=O)n1
InChIKey: SIAIUZRYGLHACR-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 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 248.33, ALogP 2.82, HBA 5, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: XGRJREIUXZWFGH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2359]
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 443.4, ALogP 5.5, HBA 6, HBD 0, PSA 43.6, QED 0.37
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCN(Cc2ccccc2)CC1
InChIKey: UKZFMKRKKHNGSN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 457.58, ALogP 2.58, HBA 6, HBD 1, PSA 61.99, QED 0.41
Compound (SMILES): COc1ccc2c3c(ccc2c1)C(O)=C(C=O)CC3
InChIKey: GWOFSYNUPGXUBF-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 254.28, ALogP 3.26, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCCC2
InChIKey: BZXFRVYHKUFYBJ-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 450.58, ALogP 3.3, HBA 6, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: KTSCATDOBTVQAL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.63, ALogP 3.87, HBA 4, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): CC(=NNC(=S)N1CC2CCC(CC2)C1)c1ccncn1
InChIKey: RVJBBAQRNVSEOO-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 = 2357 nM (pChEMBL 5.630000114440918)
Descriptors: MW 303.43, ALogP 2.2, HBA 4, HBD 1, PSA 53.41, QED 0.52
Compound (SMILES): CN(C)/C=N/c1ncnc2c1cnn2-c1ccc(C(F)(F)F)cn1
InChIKey: HPIBBTRLLYUCAF-ODCIPOBUSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.29, ALogP 2.45, HBA 6, HBD 0, PSA 72.09, QED 0.54
Compound (SMILES): CCN(CC)Cc1cc(Nc2c3ccccc3nc3c4ccccc4n(C)c23)cc(CN(CC)CC)c1O.Cl
InChIKey: MBGRQOWLEBZBCK-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  22120 nM (pChEMBL 4.65500020980835)
Descriptors: MW 509.7, ALogP 7.01, HBA 6, HBD 2, PSA 56.56, QED 0.2
Compound (SMILES): O=C(COc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: DJYWRBMCFJDFIV-RIYZIHGNSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 289.25, ALogP 1.72, HBA 6, HBD 1, PSA 106.97, QED 0.49
Compound (SMILES): C/N=C1\S/C(=C/c2cc(C)n(Cc3c(F)cccc3F)c2C)C(=O)N1OC
InChIKey: FMZYJKYHJWRKPB-WFAMMYHVSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 2 (S1P2) counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463107, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.44, ALogP 3.89, HBA 5, HBD 0, PSA 46.83, QED 0.74
Compound (SMILES): COc1cccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c1
InChIKey: QSNSXXYUVFWBMF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 378.46, ALogP 4.28, HBA 7, HBD 0, PSA 65.97, QED 0.45
Compound (SMILES): NC1=C(Cl)C(=O)c2ccc(S(N)(=O)=O)cc2C1=O
InChIKey: ICJBRQPJQVOTDH-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 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 286.7, ALogP 0.12, HBA 5, HBD 2, PSA 120.32, QED 0.76
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc[n+](C)c3ccccc23)cc1.[I-]
InChIKey: VPDGOEIXZLKJNH-UHFFFAOYSA-M
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  38520 nM (pChEMBL 4.414000034332275)
Descriptors: MW 289.4, ALogP 3.9, HBA 1, HBD 0, PSA 7.12, QED 0.66
Compound (SMILES): CC1COCC(C)N1C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: JGYJREAOLDRIGO-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  16160 nM (pChEMBL 4.791999816894531)
Descriptors: MW 305.76, ALogP 2.63, HBA 4, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CC(=O)N1c1ccc2c(c1)C(NC(=O)C(F)(F)F)c1ccccc1-2
InChIKey: BJQXVKYWKJCRCC-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.3, ALogP 2.86, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc(=O)c1O
InChIKey: XOEHJLARIPTYHM-JXMROGBWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 = 11786 nM (pChEMBL 4.929999828338623)
Descriptors: MW 297.27, ALogP 2.56, HBA 5, HBD 1, PSA 97.51, QED 0.4
Compound (SMILES): Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4nc(-c5ccccc5)cs4)nnc12)OCCO3
InChIKey: BZWCPMNJOQACEK-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 489.58, ALogP 4.82, HBA 9, HBD 1, PSA 90.64, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])o2)cc1
InChIKey: NPAJZEQRHDGSIE-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  2724 nM (pChEMBL 5.565000057220459)
Descriptors: MW 278.29, ALogP 3.3, HBA 5, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): COc1ccc(C[C@@H]2OC3(C=CC(=O)C=C3)O[C@H]2Cc2ccc(OC)cc2)cc1
InChIKey: MMDQHHLSZSNONR-GOTSBHOMSA-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 = 5777 nM (pChEMBL 5.239999771118164)
Descriptors: MW 392.45, ALogP 3.66, HBA 5, HBD 0, PSA 53.99, QED 0.75
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: DXBQZFDFJNZGPE-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 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.51, ALogP 4.56, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): Clc1ccc(OCCOc2ccc(Br)nc2Br)c(Cl)c1
InChIKey: KMGUBUXDNOMSRM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 5 (S1P5) counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463107, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 441.93, ALogP 5.37, HBA 3, HBD 0, PSA 31.35, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)c1ccccn1
InChIKey: WTYYKZLGTHPLPZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 197.24, ALogP 2.51, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): CCN(CC)CCCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23.Cl
InChIKey: JOPXSOWZGARKAE-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 = 20481 nM (pChEMBL 4.690000057220459)
Descriptors: MW 364.45, ALogP 3.29, HBA 6, HBD 2, PSA 69.87, QED 0.39
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c(Cl)c1
InChIKey: CHDLYHTXJUVGMK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 433.39, ALogP 6.05, HBA 6, HBD 0, PSA 43.6, QED 0.35
Compound (SMILES): N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)cc1
InChIKey: AVLXSCZSESAVBL-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 436.54, ALogP 2.37, HBA 5, HBD 0, PSA 84.72, QED 0.73
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc1OCC
InChIKey: PFGLPDBPOYUXEK-STBIYBPSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 = 60800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 500.62, ALogP 6.42, HBA 7, HBD 2, PSA 84.84, QED 0.19
Compound (SMILES): O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccc(Cl)cc1
InChIKey: UIKJGARBOREAPL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.83, ALogP 1.99, HBA 5, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): Br.O=[N+]([O-])c1ccc(N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: DQWPIKAAAUHCSN-HYEBSWNJSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 599.09, ALogP 5.46, HBA 10, HBD 2, PSA 139.06, QED 0.15
Compound (SMILES): CC1=C(O)C(O)=C(C2=C(O)C(O)=C(C)C(=O)C2=O)C(=O)C1=O
InChIKey: IXPNKNQCMVKKQH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 306.23, ALogP 0.58, HBA 8, HBD 4, PSA 149.2, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2n[nH]c(-c3ccncc3)n2)cc1
InChIKey: YPFPHVIHIWFUMZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 295.3, ALogP 2.13, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1
InChIKey: HHCJFOCCKUSTFY-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 491.06, ALogP 3.46, HBA 5, HBD 0, PSA 64.17, QED 0.64
Compound (SMILES): N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: QKLASGDQCHUAJT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 405.5, ALogP 3.31, HBA 6, HBD 2, PSA 92.25, QED 0.65
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3Br)ccc12
InChIKey: UDVCXTJFAHGQIZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 417.26, ALogP 4.38, HBA 4, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): O=C(NC(=S)Nc1cccc2cccnc12)c1cccs1
InChIKey: XDHSYBVDZZESJO-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 313.41, ALogP 3.42, HBA 4, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): COc1ccccc1NC(=O)c1cc2ccccc2o/c1=N\O
InChIKey: LSTLIORCEMTQDG-ZPHPHTNESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 310.31, ALogP 2.98, HBA 5, HBD 2, PSA 84.06, QED 0.58
Compound (SMILES): Cc1cc(C)c2c(=N)c3ccccc3n(CCCCCCCCn3c4ccccc4c(=N)c4c(C)cc(C)nc43)c2n1.Cl
InChIKey: HBKUXCGREBXUKR-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 = 10100 nM (pChEMBL 5)
Descriptors: MW 556.76, ALogP 7.93, HBA 6, HBD 2, PSA 83.34, QED 0.14
Compound (SMILES): Cc1csc(-n2sc3ccccc3c2=O)n1
InChIKey: SIAIUZRYGLHACR-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human p300 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 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 248.33, ALogP 2.82, HBA 5, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: XGRJREIUXZWFGH-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2370]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 443.4, ALogP 5.5, HBA 6, HBD 0, PSA 43.6, QED 0.37
Compound (SMILES): COc1ccc2c3c(ccc2c1)C(O)=C(C=O)CC3
InChIKey: GWOFSYNUPGXUBF-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 254.28, ALogP 3.26, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCCC2
InChIKey: BZXFRVYHKUFYBJ-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 450.58, ALogP 3.3, HBA 6, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): CC(=NNC(=S)N1CC2CCC(CC2)C1)c1ccncn1
InChIKey: RVJBBAQRNVSEOO-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 = 3027 nM (pChEMBL 5.519999980926514)
Descriptors: MW 303.43, ALogP 2.2, HBA 4, HBD 1, PSA 53.41, QED 0.52
Compound (SMILES): CCN(CC)Cc1cc(Nc2c3ccccc3nc3c4ccccc4n(C)c23)cc(CN(CC)CC)c1O.Cl
InChIKey: MBGRQOWLEBZBCK-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 > 92554 nM (pChEMBL 4.033999919891357)
Descriptors: MW 509.7, ALogP 7.01, HBA 6, HBD 2, PSA 56.56, QED 0.2
Compound (SMILES): O=C(COc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: DJYWRBMCFJDFIV-RIYZIHGNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.25, ALogP 1.72, HBA 6, HBD 1, PSA 106.97, QED 0.49
Compound (SMILES): C/N=C1\S/C(=C/c2cc(C)n(Cc3c(F)cccc3F)c2C)C(=O)N1OC
InChIKey: FMZYJKYHJWRKPB-WFAMMYHVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 3 (S1P3) counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463107, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.44, ALogP 3.89, HBA 5, HBD 0, PSA 46.83, QED 0.74
Compound (SMILES): NC1=C(Cl)C(=O)c2ccc(S(N)(=O)=O)cc2C1=O
InChIKey: ICJBRQPJQVOTDH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 1074 nM (pChEMBL 5.96999979019165)
Descriptors: MW 286.7, ALogP 0.12, HBA 5, HBD 2, PSA 120.32, QED 0.76
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc[n+](C)c3ccccc23)cc1.[I-]
InChIKey: VPDGOEIXZLKJNH-UHFFFAOYSA-M
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  7073 nM (pChEMBL 5.150000095367432)
Descriptors: MW 289.4, ALogP 3.9, HBA 1, HBD 0, PSA 7.12, QED 0.66
Compound (SMILES): CC1COCC(C)N1C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: JGYJREAOLDRIGO-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 305.76, ALogP 2.63, HBA 4, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CC(=O)N1c1ccc2c(c1)C(NC(=O)C(F)(F)F)c1ccccc1-2
InChIKey: BJQXVKYWKJCRCC-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 = 14485 nM (pChEMBL 4.840000152587891)
Descriptors: MW 372.3, ALogP 2.86, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc(=O)c1O
InChIKey: XOEHJLARIPTYHM-JXMROGBWSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 9511 nM (pChEMBL 5.019999980926514)
Descriptors: MW 297.27, ALogP 2.56, HBA 5, HBD 1, PSA 97.51, QED 0.4
Compound (SMILES): Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4nc(-c5ccccc5)cs4)nnc12)OCCO3
InChIKey: BZWCPMNJOQACEK-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 489.58, ALogP 4.82, HBA 9, HBD 1, PSA 90.64, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])o2)cc1
InChIKey: NPAJZEQRHDGSIE-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 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 278.29, ALogP 3.3, HBA 5, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): COc1ccc(C[C@@H]2OC3(C=CC(=O)C=C3)O[C@H]2Cc2ccc(OC)cc2)cc1
InChIKey: MMDQHHLSZSNONR-GOTSBHOMSA-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  844.97 nM (pChEMBL 6.072999954223633)
Descriptors: MW 392.45, ALogP 3.66, HBA 5, HBD 0, PSA 53.99, QED 0.75
Compound (SMILES): Clc1ccc(OCCOc2ccc(Br)nc2Br)c(Cl)c1
InChIKey: KMGUBUXDNOMSRM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 441.93, ALogP 5.37, HBA 3, HBD 0, PSA 31.35, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)c1ccccn1
InChIKey: WTYYKZLGTHPLPZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 197.24, ALogP 2.51, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c(Cl)c1
InChIKey: CHDLYHTXJUVGMK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 433.39, ALogP 6.05, HBA 6, HBD 0, PSA 43.6, QED 0.35
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc1OCC
InChIKey: PFGLPDBPOYUXEK-STBIYBPSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID449726, AID488869]
Measurement: IC50 = 95300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 500.62, ALogP 6.42, HBA 7, HBD 2, PSA 84.84, QED 0.19
Compound (SMILES): Br.O=[N+]([O-])c1ccc(N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: DQWPIKAAAUHCSN-HYEBSWNJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 599.09, ALogP 5.46, HBA 10, HBD 2, PSA 139.06, QED 0.15
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1
InChIKey: HHCJFOCCKUSTFY-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 491.06, ALogP 3.46, HBA 5, HBD 0, PSA 64.17, QED 0.64
Compound (SMILES): N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: QKLASGDQCHUAJT-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 405.5, ALogP 3.31, HBA 6, HBD 2, PSA 92.25, QED 0.65
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3Br)ccc12
InChIKey: UDVCXTJFAHGQIZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the Lymphoid Phosphatase (PTPN22) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 417.26, ALogP 4.38, HBA 4, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): O=C(NC(=S)Nc1cccc2cccnc12)c1cccs1
InChIKey: XDHSYBVDZZESJO-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): Homogeneous Time Resolved Fluorescence (HTRF)-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.41, ALogP 3.42, HBA 4, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): COc1ccccc1NC(=O)c1cc2ccccc2o/c1=N\O
InChIKey: LSTLIORCEMTQDG-ZPHPHTNESA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.31, ALogP 2.98, HBA 5, HBD 2, PSA 84.06, QED 0.58
Compound (SMILES): Cc1cc(C)c2c(=N)c3ccccc3n(CCCCCCCCn3c4ccccc4c(=N)c4c(C)cc(C)nc43)c2n1.Cl
InChIKey: HBKUXCGREBXUKR-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 556.76, ALogP 7.93, HBA 6, HBD 2, PSA 83.34, QED 0.14
Compound (SMILES): Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: XGRJREIUXZWFGH-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2357]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 443.4, ALogP 5.5, HBA 6, HBD 0, PSA 43.6, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCCC2
InChIKey: BZXFRVYHKUFYBJ-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 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 450.58, ALogP 3.3, HBA 6, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): CCN(CC)Cc1cc(Nc2c3ccccc3nc3c4ccccc4n(C)c23)cc(CN(CC)CC)c1O.Cl
InChIKey: MBGRQOWLEBZBCK-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  59490 nM (pChEMBL 4.22599983215332)
Descriptors: MW 509.7, ALogP 7.01, HBA 6, HBD 2, PSA 56.56, QED 0.2
Compound (SMILES): O=C(COc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: DJYWRBMCFJDFIV-RIYZIHGNSA-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 = 21463 nM (pChEMBL 4.670000076293945)
Descriptors: MW 289.25, ALogP 1.72, HBA 6, HBD 1, PSA 106.97, QED 0.49
Compound (SMILES): CC1COCC(C)N1C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: JGYJREAOLDRIGO-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 305.76, ALogP 2.63, HBA 4, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C1C=CC(=O)N1c1ccc2c(c1)C(NC(=O)C(F)(F)F)c1ccccc1-2
InChIKey: BJQXVKYWKJCRCC-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 372.3, ALogP 2.86, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4nc(-c5ccccc5)cs4)nnc12)OCCO3
InChIKey: BZWCPMNJOQACEK-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 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.58, ALogP 4.82, HBA 9, HBD 1, PSA 90.64, QED 0.35