lovingscience/chembl-v37-raw-activities huggingface dataset:
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 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 = 84000 nM (pChEMBL 4.079999923706055)
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: 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 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. 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 451.45, ALogP 4.41, HBA 7, HBD 1, PSA 83.32, QED 0.4
Compound (SMILES): CCCCC[C@@H](/C=C/C1C(=O)C=C[C@H]1C/C=C\CCCC(=O)O)OC(C)=O
InChIKey: QXVRPXHRTGRTCF-IMQHNOMCSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 376.49, ALogP 4.63, HBA 4, HBD 1, PSA 80.67, QED 0.29
Compound (SMILES): CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCCCN3CCOCC3)C2=O)cc1
InChIKey: WTSYYCPHHPSDJS-JZJYNLBNSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
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 Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 3276 nM (pChEMBL 5.489999771118164)
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: 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 = 3826 nM (pChEMBL 5.420000076293945)
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 and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  33470 nM (pChEMBL 4.474999904632568)
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 ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  3430 nM (pChEMBL 5.465000152587891)
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: 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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 316.45, ALogP 4.95, HBA 4, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): Cc1ccn2c(O)c(C(=O)NCCCN3CCCCC3C)c(=O)nc2c1
InChIKey: GRNIUIFRQHQSIO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.44, ALogP 1.7, HBA 6, HBD 2, PSA 86.94, QED 0.79
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc(Br)cc2)n1Cc1ccccc1
InChIKey: XVYZVHBKSYWRJV-NTCAYCPXSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 417.31, ALogP 5.38, HBA 3, HBD 0, PSA 34.89, QED 0.45
Compound (SMILES): CC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1
InChIKey: BBXRRTJNJCPGBU-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  39710 nM (pChEMBL 4.401000022888184)
Descriptors: MW 333.39, ALogP 3.49, HBA 3, HBD 1, PSA 55.4, QED 0.57
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: Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha ligand binding domain expressed in Escherichia coli BL21alpha cells incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
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 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  50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 469.95, ALogP 3.12, HBA 4, HBD 3, PSA 80.47, QED 0.54
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1
InChIKey: VLUBEHZZNKTZLC-RWYJCYHVSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HDL Counter Assay: 3/24 Cytotox Measured in Cell-Based System Using Plate Reader - 2085-02_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 48111 nM (pChEMBL 4.320000171661377)
Descriptors: MW 603.52, ALogP 6.13, HBA 5, HBD 3, PSA 94.14, QED 0.29
Compound (SMILES): CCN(CCCNc1cc2c(c(N)c1S(=O)(=O)O)C(=O)c1ccccc1C2=O)c1ccccc1
InChIKey: MLKZDEVVJIFGFR-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  31570 nM (pChEMBL 4.500999927520752)
Descriptors: MW 479.56, ALogP 3.62, HBA 7, HBD 3, PSA 129.8, QED 0.2
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 inhibits of the transient receptor potential cation channel C4 (TRPC4): Automated Electrophysiology. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2256]
Measurement: IC50  3140 nM (pChEMBL 5.502999782562256)
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: PLD2 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  3970 nM (pChEMBL 5.401000022888184)
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 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 > 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) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  3229.78 nM (pChEMBL 5.491000175476074)
Descriptors: MW 277.14, ALogP 2.62, HBA 1, HBD 0, PSA 20.95, QED 0.62
Compound (SMILES): CS(=O)(=O)Cc1ccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1
InChIKey: RNDFBCDKUDIUJL-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 35780 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.54, ALogP 4.12, HBA 3, HBD 0, PSA 54.45, QED 0.56
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
InChIKey: ODPDRVDPDRQYKN-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.59, ALogP 3.39, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccc(Cl)cc1
InChIKey: JVZCURGZQQSYSA-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 333.8, ALogP 4, HBA 3, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): O=C1CC2=CC=CC(=O)C(=O)C2=C(O)O1
InChIKey: KYVVNGOCYIYMEI-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  87660 nM (pChEMBL 4.057000160217285)
Descriptors: MW 206.15, ALogP 0.34, HBA 5, HBD 1, PSA 80.67, QED 0.46
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: 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 = 33792 nM (pChEMBL 4.46999979019165)
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 uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7690 nM (pChEMBL 5.113999843597412)
Descriptors: MW 628.07, ALogP 4.18, HBA 6, HBD 2, PSA 139.08, QED 0.19
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1CC1(C)C(=O)Nc2ccc(-c3ccsc3)cc21
InChIKey: IOBCNVHYRDSUPA-UHFFFAOYSA-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 > 69486 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 433.45, ALogP 5.77, HBA 4, HBD 1, PSA 47.56, QED 0.56
Compound (SMILES): CCCCN1C2CCCC1CC(NC(=O)c1ccc(OC)c(OC)c1)C2
InChIKey: MBUKBAGZJPOJON-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  78292 nM (pChEMBL 4.105999946594238)
Descriptors: MW 360.5, ALogP 3.62, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): CCOc1ccc(C(C)=O)cc1Cn1ccsc1=N.Cl
InChIKey: FLKGFYQKDZFRNF-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 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 276.36, ALogP 2.68, HBA 5, HBD 1, PSA 55.08, QED 0.85
Compound (SMILES): O=C(NN=c1c(=O)c2ccccc2c1=O)c1ccncc1
InChIKey: WBRLZIXEQFIXCQ-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 = 76500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 279.25, ALogP 0.08, HBA 5, HBD 1, PSA 88.49, QED 0.67
Compound (SMILES): CN(C)C(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O
InChIKey: GTDMTBUEHUATEJ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.32, ALogP 0.47, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): COc1cccc(-c2cc3nc(C)c(C)c(N4CCN(C(=O)c5ccoc5)CC4)n3n2)c1
InChIKey: HJPOCDVXOUKSEQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay..   (Class of assay: confirmatory) 
Measurement: EC50 = 0.01283 nM (pChEMBL 10.890000343322754)
Descriptors: MW 431.5, ALogP 3.58, HBA 7, HBD 0, PSA 76.11, QED 0.49
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: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as cAMP accumulation using [125I]cAMP by scintillation counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.52, ALogP 2.35, HBA 6, HBD 1, PSA 59.06, QED 0.49
Compound (SMILES): c1cnc(N2CCN(c3cnccn3)CC2)nc1
InChIKey: ZHRRMTBJVSOJRB-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  71937 nM (pChEMBL 4.14300012588501)
Descriptors: MW 242.29, ALogP 0.59, HBA 6, HBD 0, PSA 58.04, QED 0.77
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. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  4573 nM (pChEMBL 5.340000152587891)
Descriptors: MW 360.45, ALogP 3.71, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): CC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)c1
InChIKey: BJCSIBFOTWIICX-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 = 2995 nM (pChEMBL 5.519999980926514)
Descriptors: MW 468.51, ALogP 3.91, HBA 6, HBD 1, PSA 93.01, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3ccc(C)nc23)cc1
InChIKey: CEPRSZRFLSFYFO-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
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 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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.8, ALogP 1.71, HBA 3, HBD 2, PSA 47.61, QED 0.89
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cnnc5ccccc45)cc(OC)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIKey: ZJQYDOXHDYTFFK-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 = 24270 nM (pChEMBL 4.619999885559082)
Descriptors: MW 592.62, ALogP 5.3, HBA 7, HBD 2, PSA 99.69, QED 0.29
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: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 697.85, ALogP 3.55, HBA 10, HBD 2, PSA 158.04, QED 0.34
Compound (SMILES): COc1cccc(C(NC(C)=O)c2nc(-c3ccc4ccccc4c3)cs2)c1
InChIKey: RCSKGZIKKZDKNK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 388.49, ALogP 5.2, HBA 4, HBD 1, PSA 51.22, QED 0.51
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. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  18750 nM (pChEMBL 4.7270002365112305)
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 uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6900 nM (pChEMBL 5.160999774932861)
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: 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 = 3965 nM (pChEMBL 5.400000095367432)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.35, ALogP 3.6, HBA 10, HBD 2, PSA 137.11, QED 0.23
Compound (SMILES): CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3Br)c2)CC1
InChIKey: STOKQMGTGMQKBZ-UHFFFAOYSA-N
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) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12602.61 nM (pChEMBL 4.900000095367432)
Descriptors: MW 517.24, ALogP 3.4, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)O/N=C/c2c(C)nn(C(C)(C)C)c2C)cc1Cl
InChIKey: JPPNUBCWRNRWHB-KEBDBYFISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.86, ALogP 4.8, HBA 5, HBD 1, PSA 68.51, QED 0.48
Compound (SMILES): CC(C)C(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: UTEYIOYFVPIFSA-UHFFFAOYSA-N
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) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 351.23, ALogP 4.84, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): COC1CC2C=C(C)C=CC=CC(=O)NC(c3ccccc3)CC=CCCC(O)CC(O)=C2C1=O
InChIKey: SVXUFHVDTBWOSH-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 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 477.6, ALogP 4.81, HBA 5, HBD 3, PSA 95.86, QED 0.53
Compound (SMILES): O=C1CN(C(=O)C(=O)c2c[nH]c3ccccc23)c2ccccc2N1
InChIKey: BXHDUTWQGRGLCA-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
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): CN(c1ccc(OCC(=O)Nc2cc(Cl)ccc2C(=O)O)cc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: HQDOQOSEXFNCEM-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 27150 nM (pChEMBL 4.570000171661377)
Descriptors: MW 492.91, ALogP 4.02, HBA 5, HBD 2, PSA 113.01, QED 0.49
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 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  14000 nM (pChEMBL 4.854000091552734)
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 uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5980 nM (pChEMBL 5.2230000495910645)
Descriptors: MW 616.76, ALogP 4.52, HBA 6, HBD 2, PSA 117.11, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1)Nc1cccc(C(F)(F)F)c1
InChIKey: NFVRDGGMXZKYJI-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SUMO E1 (unknown origin)-mediated RanGAP1 sumoylation by immunoblotting analysis
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.82, ALogP 6.13, HBA 5, HBD 2, PSA 89.03, QED 0.38
Compound (SMILES): CSCCC(c1nnnn1Cc1ccccc1)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: KDYCPGMUHGUAKJ-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 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 463.61, ALogP 3.91, HBA 9, HBD 1, PSA 84.89, QED 0.42
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. 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 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: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  8330 nM (pChEMBL 5.078999996185303)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 367.46, ALogP 3.96, HBA 6, HBD 2, PSA 83.56, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(CNC(=O)C3Cc4c(-c5ccc(Cl)cc5)ccnc4O3)cc2)CC1
InChIKey: HXDYZMOLRQBQJZ-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  72090 nM (pChEMBL 4.142000198364258)
Descriptors: MW 462.98, ALogP 3.77, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): Cc1cc(C)nc(Nc2nc(C(N)Cc3ccc(C(F)(F)F)cc3)cs2)n1
InChIKey: SBOVSAWDNHUYGN-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 > 89188 nM (pChEMBL 4.050000190734863)
Descriptors: MW 393.44, ALogP 4.55, HBA 6, HBD 2, PSA 76.72, QED 0.66
Compound (SMILES): COc1ccc(-c2cc3nc(C)cc(N4CCN(C(=O)c5ccoc5)CC4)n3n2)cc1
InChIKey: DPBQFUHCNDIONU-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  6120 nM (pChEMBL 5.2129998207092285)
Descriptors: MW 417.47, ALogP 3.27, HBA 7, HBD 0, PSA 76.11, QED 0.51
Compound (SMILES): Cc1cccnc1C(c1ccc(F)cc1)N(C)C(=O)C1CCN(CCOc2ccc(Cl)cc2Cl)CC1
InChIKey: WFTORSOXVDSRQK-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 > 89222 nM (pChEMBL 4.050000190734863)
Descriptors: MW 530.47, ALogP 6.17, HBA 4, HBD 0, PSA 45.67, QED 0.35
Compound (SMILES): Cc1c(-c2ccnc(NCc3cccnc3)n2)sc(=O)n1C
InChIKey: MUIJRDIPDRKORE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 313.39, ALogP 2.22, HBA 7, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2c(C)nn(C)c2C)c1C
InChIKey: ZNMPAFLEKZONSP-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
UniProt: Q388H8
Assay: Enzyme Inhibition Assay: Measurements were performed using a modification of the scintillation proximity assay platform described previously by Georgopapadakou, N. H. et al. (22nd International Congress on Chemotherapy, 2001, Abstract P16.001). Compounds were solubilised in DMSO at a top concentration of 10 mM and serially diluted in half log steps to achieve a range of final assay concentrations of 100 uM to 1 nM. Compound at each concentration (100-fold final) was added to white 384 well plates in a volume of 0.5 ml. Human, A. fumigatus, T. brucei or L. major N-myristoyl transferase enzyme, dissolved to a working concentration of 10 nM in assay buffer (30 mM Tris/HCl pH 7.4, 0.5 mM EGTA, 0.5 mM EDTA, 1.25 mM DTT, 0.1% Triton X-100), was then added to columns 1 to 11 and 13 to 23 of the plates in a volume of 20 ml. To columns 12 and 24, 20 ml assay buffer was added to provide a no enzyme control. Following a 5 minute incubation at room temperature the substrates (GCGGSKVKPQPPQAK(Biotin)-Amide and myristoyl coenzyme A), dissolved in assay buffer, were added to all wells in a volume of 20 ml to start the reaction. The final concentrations of peptide and 3H-myristoyl coenzyme A were 0.5 mM and 125 nM respectively and the specific activity of the radiolabel was 8 Ci/mmol. Plates were then incubated at room temperature for up to 50 minutes (dependant upon the period of linearity for the different enzyme species) before SPA beads, suspended to 1 mg/ml in a stop solution (200 mM Phosphoric Acid/NaOH pH 4, 750 mM MgCl2), were added in a volume of 40 ml.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.4, ALogP 2.15, HBA 5, HBD 2, PSA 101.29, QED 0.89
Compound (SMILES): Clc1ccccc1-c1nnc(/C=C/c2cccs2)o1
InChIKey: DQCZZAJNLLEXIU-BQYQJAHWSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 288.76, ALogP 4.62, HBA 4, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@H]3C(=O)C[C@@H](c4ccccc4)N(S(=O)(=O)c4ccc(C)cc4)[C@H]3C[C@H]2c2cccc3ccccc23)cc1
InChIKey: VWZBEAVDWBUHHT-HQPLKVBUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69541 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 664.85, ALogP 6.98, HBA 5, HBD 0, PSA 91.83, QED 0.2
Compound (SMILES): CCCCCCN[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: JCVJZIOPZNIDLZ-CESWCLKUSA-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 > 91180 nM (pChEMBL 4.039999961853027)
Descriptors: MW 373.63, ALogP 5.85, HBA 2, HBD 2, PSA 32.26, QED 0.45
Compound (SMILES): CNc1ccc2ncc(-c3ccc(OC)c(OC)c3)n2n1
InChIKey: YAUDHRITCIYJEE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 1687 nM (pChEMBL 5.769999980926514)
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 uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6830 nM (pChEMBL 5.165999889373779)
Descriptors: MW 350.37, ALogP 3.05, HBA 6, HBD 1, PSA 107.77, QED 0.46
Compound (SMILES): COc1ccc(-c2nccc(NCc3ccc(C)cc3)n2)cc1
InChIKey: HTOIJNIOZQARLA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 6.97 nM (pChEMBL 8.15999984741211)
Descriptors: MW 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): COC(=O)CCCCC1=CCC2C(=O)C=C(O)C2C1
InChIKey: YIMKERDWFDQPRN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 264.32, ALogP 2.7, HBA 4, HBD 1, PSA 63.6, QED 0.47
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: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based 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): CC1(Cc2ccc(C(F)(F)F)o2)C(=O)Nc2cc(-c3ccc(F)cc3F)ccc21
InChIKey: HRJAXEODHLKTNZ-UHFFFAOYSA-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 > 69534 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 407.34, ALogP 5.7, HBA 2, HBD 1, PSA 42.24, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2Cl)ccc1NC(=O)CSc1nnc(-c2cccs2)n1C
InChIKey: LKPDNJPBSRPCMW-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 498.03, ALogP 5.49, HBA 7, HBD 2, PSA 88.91, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(NC(=O)COC(=O)c2ccccc2O)n(-c2ccccc2)n1
InChIKey: SOCCJNJDTAEGOG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues) expressed in baculovirus expression system incubated with enzyme/ATP mixture for 20 mins by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.44, ALogP 3.67, HBA 6, HBD 2, PSA 93.45, QED 0.65
Compound (SMILES): CC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccc(N5CCN(C)CC5)cc4)cn23)c1
InChIKey: AYRCUWMQATXMRB-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 > 30399 nM (pChEMBL 4.517000198364258)
Descriptors: MW 453.55, ALogP 4.19, HBA 6, HBD 1, PSA 69.95, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(NCc3ccc(F)cc3)nc(=O)n1CC2
InChIKey: SQZQZEAWPWCOCU-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 381.41, ALogP 3.23, HBA 6, HBD 1, PSA 65.38, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)NCc2ccncc2)cc1
InChIKey: CCTSLWXJSKQCNC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.29, ALogP 2.41, HBA 3, HBD 2, PSA 63.25, QED 0.88
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 TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 286.19, ALogP 3.66, HBA 4, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): O=c1c2ccccc2nc(SCc2ccncc2)n1CC1CCCO1
InChIKey: KCQLJRPVGVPARE-UHFFFAOYSA-N
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) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12885.91 nM (pChEMBL 4.889999866485596)
Descriptors: MW 353.45, ALogP 3.26, HBA 6, HBD 0, PSA 57.01, QED 0.52
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)c1cccc2c1C(=O)c1ccccc1-2
InChIKey: AREIGOLWYGBISF-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  170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 484.53, ALogP 3.75, HBA 5, HBD 2, PSA 87.2, QED 0.4
Compound (SMILES): N#CC(=C1C=C(Br)C(=NO)C=C1Cl)c1ccc(Cl)cc1
InChIKey: ZLUIJLPDZFBGBE-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  62440 nM (pChEMBL 4.204999923706055)
Descriptors: MW 370.03, ALogP 4.86, HBA 3, HBD 1, PSA 56.38, QED 0.44
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(=O)[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cccc12
InChIKey: RZPLUJORGDMCSP-RQXXJAGISA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 8157 nM (pChEMBL 5.090000152587891)
Descriptors: MW 513.54, ALogP -0.25, HBA 12, HBD 4, PSA 185.79, QED 0.28
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 uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2470 nM (pChEMBL 5.60699987411499)
Descriptors: MW 570.69, ALogP 4.13, HBA 7, HBD 4, PSA 149.27, QED 0.39
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cc5cccc(OC)c5o4)cc(OC)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIKey: CKTCDUHRTUPPMH-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 > 89208 nM (pChEMBL 4.050000190734863)
Descriptors: MW 610.63, ALogP 6.11, HBA 7, HBD 2, PSA 96.28, QED 0.24