lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1
InChIKey: VBLJFQYCTRKKKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Laodelphax striatella
UniProt: K4JQ36
Assay: Inhibition of acetylcholinesterase in Laodelphax striatella Ibaraki (small brown planthopper) homogenate preincubated for 10 min before substrate addition measured after 10 min by Ellman method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 288.28, ALogP 3.47, HBA 6, HBD 0, PSA 70.54, QED 0.72
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)C1CC1c1ccccc1
InChIKey: ACZSIIISWBUGAE-CIAFOILYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.37, ALogP 3.42, HBA 2, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): COc1cccc2c3cccc(OC)c3c3[nH]cnc3c12
InChIKey: YHVDSLJVICOSOM-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 278.31, ALogP 3.89, HBA 3, HBD 1, PSA 47.14, QED 0.57
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCc1ccc2c(c1)OCO2
InChIKey: LVURFSAQQIWDGG-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 a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  11100 nM (pChEMBL 4.954999923706055)
Descriptors: MW 348.27, ALogP 1.39, HBA 8, HBD 1, PSA 130.14, QED 0.47
Compound (SMILES): O[C@H]1C[C@H](c2ccc(Cl)cc2)N(CC2CCCCC2)C[C@@H]1n1cc(C2CC2)nn1
InChIKey: AUQNPCFBIYVHNH-VJBWXMMDSA-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  12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 414.98, ALogP 4.74, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): COc1cccc(-c2cnc3c(NC=O)cc(-c4ccc(O)c(OC)c4)cn23)c1
InChIKey: JPBLPGNVNIALGS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89203 nM (pChEMBL 4.050000190734863)
Descriptors: MW 389.41, ALogP 3.96, HBA 6, HBD 2, PSA 85.09, QED 0.49
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: QFHNKMGYCAKJKQ-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  8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.82, ALogP 2.83, HBA 5, HBD 2, PSA 121.65, QED 0.46
Compound (SMILES): C=CC(n1cncn1)C(O)(c1ccccc1)c1ccccc1
InChIKey: DPPGMVHXXRQNNI-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 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 291.35, ALogP 2.94, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): CC1CCC(=NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GPEUMXNMZJOZBT-KAMYIIQDSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 311.36, ALogP 2.44, HBA 5, HBD 1, PSA 101.67, QED 0.68
Compound (SMILES): C1=C(c2ccccc2)CCNC1.Cl
InChIKey: POGWXTJNUCZEPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor expressed in CHO cells by fluorescence based calcium mobilization assay
Measurement: EC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 159.23, ALogP 2.06, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): Oc1ccccc1-c1noc(-c2ccccc2O)n1
InChIKey: ICXPUAVXHNLPEO-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule 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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 254.25, ALogP 2.81, HBA 5, HBD 2, PSA 79.38, QED 0.73
Compound (SMILES): C(/C=C/c1ccccc1)=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: IEBLKKROBFWZJK-KJMLGPIDSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 362.48, ALogP 3.79, HBA 6, HBD 1, PSA 56.65, QED 0.63
Compound (SMILES): O=C(NCC[S+]([O-])c1c(-c2ccc(F)cc2)[nH]c2ccccc12)C(=O)c1c[nH]c2ccccc12
InChIKey: WSSZHNSFXYPPIZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 94500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 473.53, ALogP 4.56, HBA 3, HBD 3, PSA 100.81, QED 0.18
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N/N=C/c1c[nH]c2ccccc12
InChIKey: HSICZNHHEJQIDB-AUEPDCJTSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 390.32, ALogP 3.79, HBA 4, HBD 2, PSA 100.39, QED 0.39
Compound (SMILES): COc1ccc(F)cc1-c1cc(NC=O)c2ncc(-c3cc(OC)c(OC)c(OC)c3)n2c1
InChIKey: KEJUWAZNDNMWJN-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 451.45, ALogP 4.41, HBA 7, HBD 1, PSA 83.32, QED 0.4
Compound (SMILES): CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCCCN3CCOCC3)C2=O)cc1
InChIKey: WTSYYCPHHPSDJS-JZJYNLBNSA-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 = 6265 nM (pChEMBL 5.199999809265137)
Descriptors: MW 461.65, ALogP 3.07, HBA 6, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1c[nH]c2ccccc12
InChIKey: OACYPOOCIAOSFF-ZVHZXABRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 465.49, ALogP 4.33, HBA 7, HBD 3, PSA 138.72, QED 0.2
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(C(=O)NCCN(C)C)c2)cn2c(-c3ccccc3)cnc12
InChIKey: SRCUYTRKAQYXSS-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.54, ALogP 3.92, HBA 5, HBD 2, PSA 78.74, QED 0.46
Compound (SMILES): O=C(c1ccoc1)N1CCN(c2cc(-c3ccncc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: JFVCRRUHGZMQLW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  2210 nM (pChEMBL 5.656000137329102)
Descriptors: MW 484.95, ALogP 4.67, HBA 7, HBD 0, PSA 79.77, QED 0.37
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: NRPZVXPBHJTZEN-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.45, ALogP 4.95, HBA 4, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc(Br)cc2)n1Cc1ccccc1
InChIKey: XVYZVHBKSYWRJV-NTCAYCPXSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 417.31, ALogP 5.38, HBA 3, HBD 0, PSA 34.89, QED 0.45
Compound (SMILES): Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZFVMWEVVKGLCIJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta ligand binding domain expressed in Escherichia coli BL21alpha cells incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 336.23, ALogP 4.51, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: QPUMFCZGQKYASX-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  335 nM (pChEMBL 6.474999904632568)
Descriptors: MW 469.95, ALogP 3.12, HBA 4, HBD 3, PSA 80.47, QED 0.54
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIKey: YFBKBOUIRZJVFW-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4): TRPC4 Serotonin Receptor CRC MPD assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  5470 nM (pChEMBL 5.26200008392334)
Descriptors: MW 240.35, ALogP 3.78, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)NC(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: ZJOPULMCMRZOSD-UQKRIMTDSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  11 nM (pChEMBL 7.959000110626221)
Descriptors: MW 414.46, ALogP 3.06, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): CCOc1ccc2nc(N(CCCn3ccnc3)C(=O)c3ccc(Cl)s3)sc2c1
InChIKey: CEDBYBJTKDGUIL-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 446.99, ALogP 5.34, HBA 7, HBD 0, PSA 60.25, QED 0.37
Compound (SMILES): O=C(C[n+]1cccc(Br)c1)c1ccccc1.[Br-]
InChIKey: AFYRJVNBVNIJBU-UHFFFAOYSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  2837.08 nM (pChEMBL 5.546999931335449)
Descriptors: MW 277.14, ALogP 2.62, HBA 1, HBD 0, PSA 20.95, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccc(Cl)cc1
InChIKey: JVZCURGZQQSYSA-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 333.8, ALogP 4, HBA 3, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): O=C1NC(c2cccc(OCc3ccccc3)c2)Nc2ccccc21
InChIKey: UFQXXOKTNXKMSO-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.39, ALogP 4.12, HBA 3, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): CC1=C(C(=O)OCC(Br)(Br)Br)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1CCCC(=O)O
InChIKey: MNFRVPPMNJKMNY-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5050 nM (pChEMBL 5.296999931335449)
Descriptors: MW 628.07, ALogP 4.18, HBA 6, HBD 2, PSA 139.08, QED 0.19
Compound (SMILES): O=C(NN=c1c(=O)c2ccccc2c1=O)c1ccncc1
InChIKey: WBRLZIXEQFIXCQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 279.25, ALogP 0.08, HBA 5, HBD 1, PSA 88.49, QED 0.67
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: LERNTVKEWCAPOY-DZZGSBJMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 392.52, ALogP 2.35, HBA 6, HBD 1, PSA 59.06, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)CCSc2ccc(F)cc2)cc1
InChIKey: YNWNBHIGOHNJOF-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  3094 nM (pChEMBL 5.508999824523926)
Descriptors: MW 360.45, ALogP 3.71, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3ccc(C)nc23)cc1
InChIKey: CEPRSZRFLSFYFO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.39, ALogP 3.65, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): CN1CCN(CCNC(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: JXXNUZHEJSGKMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition of CP55940-stimulated [35S]GTPgammaS binding incubated for 60 mins by [35S]GTP-gammaS binding assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.8, ALogP 1.71, HBA 3, HBD 2, PSA 47.61, QED 0.89
Compound (SMILES): C#CCN(C[C@@H]1[C@@H](OC(=O)NCC2CCCCC2)[C@@H](OC(=O)NCC2CCCCC2)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1
InChIKey: DFNSLLMEHMJSIV-YLJHYDRVSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 697.85, ALogP 3.55, HBA 10, HBD 2, PSA 158.04, QED 0.34
Compound (SMILES): NC(=O)c1cccc(-c2ccnc3c2CC(C(=O)Nc2ccc(Cl)cc2)O3)c1
InChIKey: HGYMXYGMSWNTGD-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  8030 nM (pChEMBL 5.09499979019165)
Descriptors: MW 393.83, ALogP 3.44, HBA 4, HBD 2, PSA 94.31, QED 0.71
Compound (SMILES): CCc1nc2c(OCc3ccc(Cl)cc3)cccn2c1N(C=O)Cc1ccccc1
InChIKey: QNBNWSOUZRAPLP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3710 nM (pChEMBL 5.431000232696533)
Descriptors: MW 419.91, ALogP 5.29, HBA 4, HBD 0, PSA 46.84, QED 0.36
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1
InChIKey: JUQAPIANCURBJO-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 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 547.59, ALogP 3.6, HBA 8, HBD 0, PSA 127.88, QED 0.26
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(Cl)c2)c1CSc1ccc(Cl)cc1
InChIKey: LDQXYWMYZSUTQV-NUGSKGIGSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 135.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 489.35, ALogP 3.6, HBA 10, HBD 2, PSA 137.11, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)O/N=C/c2c(C)nn(C(C)(C)C)c2C)cc1Cl
InChIKey: JPPNUBCWRNRWHB-KEBDBYFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 362.86, ALogP 4.8, HBA 5, HBD 1, PSA 68.51, QED 0.48
Compound (SMILES): O=C1CN(C(=O)C(=O)c2c[nH]c3ccccc23)c2ccccc2N1
InChIKey: BXHDUTWQGRGLCA-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 319.32, ALogP 2.34, HBA 3, HBD 2, PSA 82.27, QED 0.56
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: PSVHNGJHCFICGD-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  610 nM (pChEMBL 6.215000152587891)
Descriptors: MW 414.46, ALogP 2.12, HBA 4, HBD 2, PSA 64.68, QED 0.79
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCc2ccco2)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1
InChIKey: CSMVXHICLLRSKW-OQWXCXLJSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4730 nM (pChEMBL 5.324999809265137)
Descriptors: MW 616.76, ALogP 4.52, HBA 6, HBD 2, PSA 117.11, QED 0.37
Compound (SMILES): CCC(c1nnnn1Cc1ccccc1)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: AXAPZZJDJVLKTO-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 417.52, ALogP 3.56, HBA 8, HBD 1, PSA 84.89, QED 0.52
Compound (SMILES): Cc1cc(-c2cc(NC=O)c3ncc(-c4cccc(C(=O)NCCN(C)C)c4)n3c2)cc(C)c1O
InChIKey: ALLZXGMFUFWSIW-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 471.56, ALogP 3.85, HBA 6, HBD 3, PSA 98.97, QED 0.34
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc2[nH]cnc2c1
InChIKey: UXAWJHFOEYSCOI-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 367.46, ALogP 3.96, HBA 6, HBD 2, PSA 83.56, QED 0.41
Compound (SMILES): Cc1c(-c2ccnc(NCc3cccnc3)n2)sc(=O)n1C
InChIKey: MUIJRDIPDRKORE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CDK2 selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 15120 nM (pChEMBL 4.820000171661377)
Descriptors: MW 313.39, ALogP 2.22, HBA 7, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Clc1ccccc1-c1nnc(/C=C/c2cccs2)o1
InChIKey: DQCZZAJNLLEXIU-BQYQJAHWSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.76, ALogP 4.62, HBA 4, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CNc1ccc2ncc(-c3ccc(OC)c(OC)c3)n2n1
InChIKey: YAUDHRITCIYJEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1243 nM (pChEMBL 5.909999847412109)
Descriptors: MW 284.32, ALogP 2.46, HBA 6, HBD 1, PSA 60.68, QED 0.8
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)CC1CCCC1
InChIKey: DHMJQPQGZPBRON-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5280 nM (pChEMBL 5.2769999504089355)
Descriptors: MW 350.37, ALogP 3.05, HBA 6, HBD 1, PSA 107.77, QED 0.46
Compound (SMILES): CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].[Ca+2]
InChIKey: FAPWYRCQGJNNSJ-UBKPKTQASA-L
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.24, ALogP -1.04, HBA 4, HBD 4, PSA 106.86, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NCc3ccc(F)cc3)nc(=O)n1CC2
InChIKey: SQZQZEAWPWCOCU-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 381.41, ALogP 3.23, HBA 6, HBD 1, PSA 65.38, QED 0.74
Compound (SMILES): Nc1nccc(SCc2ccc(Cl)cc2Cl)n1
InChIKey: KZAWSERZQNRQDC-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  6670 nM (pChEMBL 5.176000118255615)
Descriptors: MW 286.19, ALogP 3.66, HBA 4, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)c1cccc2c1C(=O)c1ccccc1-2
InChIKey: AREIGOLWYGBISF-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 484.53, ALogP 3.75, HBA 5, HBD 2, PSA 87.2, QED 0.4
Compound (SMILES): Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC1CCCCC1)[C@@H](C)CN([C@H](C)CO)C2=O
InChIKey: BAFSYURTYUPOSR-HOOSLVGPSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4300 nM (pChEMBL 5.367000102996826)
Descriptors: MW 570.69, ALogP 4.13, HBA 7, HBD 4, PSA 149.27, QED 0.39
Compound (SMILES): CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1
InChIKey: VBLJFQYCTRKKKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Laodelphax striatella
UniProt: K4JQ36
Assay: Inhibition of acetylcholinesterase in Laodelphax striatella Kumamoto (small brown planthopper) homogenate preincubated for 10 min before substrate addition measured after 10 min by Ellman method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 288.28, ALogP 3.47, HBA 6, HBD 0, PSA 70.54, QED 0.72
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)C1CC1c1ccccc1
InChIKey: ACZSIIISWBUGAE-CIAFOILYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.37, ALogP 3.42, HBA 2, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): COc1cccc2c3cccc(OC)c3c3[nH]cnc3c12
InChIKey: YHVDSLJVICOSOM-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  82760 nM (pChEMBL 4.081999778747559)
Descriptors: MW 278.31, ALogP 3.89, HBA 3, HBD 1, PSA 47.14, QED 0.57
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCc1ccc2c(c1)OCO2
InChIKey: LVURFSAQQIWDGG-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  5110 nM (pChEMBL 5.291999816894531)
Descriptors: MW 348.27, ALogP 1.39, HBA 8, HBD 1, PSA 130.14, QED 0.47
Compound (SMILES): O[C@H]1C[C@H](c2ccc(Cl)cc2)N(CC2CCCCC2)C[C@@H]1n1cc(C2CC2)nn1
InChIKey: AUQNPCFBIYVHNH-VJBWXMMDSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13100 nM (pChEMBL 4.882999897003174)
Descriptors: MW 414.98, ALogP 4.74, HBA 5, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: QFHNKMGYCAKJKQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5920 nM (pChEMBL 5.228000164031982)
Descriptors: MW 394.82, ALogP 2.83, HBA 5, HBD 2, PSA 121.65, QED 0.46
Compound (SMILES): C=CC(n1cncn1)C(O)(c1ccccc1)c1ccccc1
InChIKey: DPPGMVHXXRQNNI-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 = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 291.35, ALogP 2.94, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): CC1CCC(=NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GPEUMXNMZJOZBT-KAMYIIQDSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 311.36, ALogP 2.44, HBA 5, HBD 1, PSA 101.67, QED 0.68
Compound (SMILES): C1=C(c2ccccc2)CCNC1.Cl
InChIKey: POGWXTJNUCZEPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 159.23, ALogP 2.06, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): Oc1ccccc1-c1noc(-c2ccccc2O)n1
InChIKey: ICXPUAVXHNLPEO-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 254.25, ALogP 2.81, HBA 5, HBD 2, PSA 79.38, QED 0.73
Compound (SMILES): C(/C=C/c1ccccc1)=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: IEBLKKROBFWZJK-KJMLGPIDSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 362.48, ALogP 3.79, HBA 6, HBD 1, PSA 56.65, QED 0.63
Compound (SMILES): O=C(NCC[S+]([O-])c1c(-c2ccc(F)cc2)[nH]c2ccccc12)C(=O)c1c[nH]c2ccccc12
InChIKey: WSSZHNSFXYPPIZ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 473.53, ALogP 4.56, HBA 3, HBD 3, PSA 100.81, QED 0.18
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N/N=C/c1c[nH]c2ccccc12
InChIKey: HSICZNHHEJQIDB-AUEPDCJTSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 390.32, ALogP 3.79, HBA 4, HBD 2, PSA 100.39, QED 0.39
Compound (SMILES): COc1ccc(F)cc1-c1cc(NC=O)c2ncc(-c3cc(OC)c(OC)c(OC)c3)n2c1
InChIKey: KEJUWAZNDNMWJN-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 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 451.45, ALogP 4.41, HBA 7, HBD 1, PSA 83.32, QED 0.4
Compound (SMILES): CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCCCN3CCOCC3)C2=O)cc1
InChIKey: WTSYYCPHHPSDJS-JZJYNLBNSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): 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 = 12653 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.65, ALogP 3.07, HBA 6, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1c[nH]c2ccccc12
InChIKey: OACYPOOCIAOSFF-ZVHZXABRSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.49, ALogP 4.33, HBA 7, HBD 3, PSA 138.72, QED 0.2
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: NRPZVXPBHJTZEN-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 316.45, ALogP 4.95, HBA 4, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZFVMWEVVKGLCIJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha (unknown origin) expressed in human HeLa cells assessed as transcriptional activation measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 336.23, ALogP 4.51, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIKey: YFBKBOUIRZJVFW-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4): ACh assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  20700 nM (pChEMBL 4.684000015258789)
Descriptors: MW 240.35, ALogP 3.78, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)NC(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: ZJOPULMCMRZOSD-UQKRIMTDSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  3100 nM (pChEMBL 5.508999824523926)
Descriptors: MW 414.46, ALogP 3.06, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): CCOc1ccc2nc(N(CCCn3ccnc3)C(=O)c3ccc(Cl)s3)sc2c1
InChIKey: CEDBYBJTKDGUIL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule 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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 446.99, ALogP 5.34, HBA 7, HBD 0, PSA 60.25, QED 0.37
Compound (SMILES): O=C1NC(c2cccc(OCc3ccccc3)c2)Nc2ccccc21
InChIKey: UFQXXOKTNXKMSO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 330.39, ALogP 4.12, HBA 3, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): O=C(NN=c1c(=O)c2ccccc2c1=O)c1ccncc1
InChIKey: WBRLZIXEQFIXCQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 279.25, ALogP 0.08, HBA 5, HBD 1, PSA 88.49, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3ccc(C)nc23)cc1
InChIKey: CEPRSZRFLSFYFO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.39, ALogP 3.65, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): CN1CCN(CCNC(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: JXXNUZHEJSGKMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.8, ALogP 1.71, HBA 3, HBD 2, PSA 47.61, QED 0.89
Compound (SMILES): C#CCN(C[C@@H]1[C@@H](OC(=O)NCC2CCCCC2)[C@@H](OC(=O)NCC2CCCCC2)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1
InChIKey: DFNSLLMEHMJSIV-YLJHYDRVSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 4632 nM (pChEMBL 5.329999923706055)
Descriptors: MW 697.85, ALogP 3.55, HBA 10, HBD 2, PSA 158.04, QED 0.34
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(Cl)c2)c1CSc1ccc(Cl)cc1
InChIKey: LDQXYWMYZSUTQV-NUGSKGIGSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 489.35, ALogP 3.6, HBA 10, HBD 2, PSA 137.11, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)O/N=C/c2c(C)nn(C(C)(C)C)c2C)cc1Cl
InChIKey: JPPNUBCWRNRWHB-KEBDBYFISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.86, ALogP 4.8, HBA 5, HBD 1, PSA 68.51, QED 0.48
Compound (SMILES): O=C1CN(C(=O)C(=O)c2c[nH]c3ccccc23)c2ccccc2N1
InChIKey: BXHDUTWQGRGLCA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 319.32, ALogP 2.34, HBA 3, HBD 2, PSA 82.27, QED 0.56
Compound (SMILES): CCC(c1nnnn1Cc1ccccc1)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: AXAPZZJDJVLKTO-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 417.52, ALogP 3.56, HBA 8, HBD 1, PSA 84.89, QED 0.52
Compound (SMILES): Cc1cc(-c2cc(NC=O)c3ncc(-c4cccc(C(=O)NCCN(C)C)c4)n3c2)cc(C)c1O
InChIKey: ALLZXGMFUFWSIW-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  20200 nM (pChEMBL 4.695000171661377)
Descriptors: MW 471.56, ALogP 3.85, HBA 6, HBD 3, PSA 98.97, QED 0.34
Compound (SMILES): Clc1ccccc1-c1nnc(/C=C/c2cccs2)o1
InChIKey: DQCZZAJNLLEXIU-BQYQJAHWSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 288.76, ALogP 4.62, HBA 4, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].[Ca+2]
InChIKey: FAPWYRCQGJNNSJ-UBKPKTQASA-L
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.24, ALogP -1.04, HBA 4, HBD 4, PSA 106.86, QED 0.46
Compound (SMILES): CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1
InChIKey: VBLJFQYCTRKKKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Laodelphax striatella
UniProt: K4JQ36
Assay: Inhibition of acetylcholinesterase in susceptible Laodelphax striatella (small brown planthopper) homogenate preincubated for 10 min before substrate addition measured after 10 min by Ellman method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 288.28, ALogP 3.47, HBA 6, HBD 0, PSA 70.54, QED 0.72