lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccccc2F)[C@@H](OC(=O)NCc2ccccc2F)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1
InChIKey: HFEXDBSTBFDGHH-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 721.74, ALogP 3.07, HBA 10, HBD 2, PSA 158.04, QED 0.22
Compound (SMILES): COC(=O)CSc1cc(/N=c2\sc(=O)n3n2CCCC3)c(F)cc1Cl
InChIKey: ZCNQYNHDVRPZIH-JXAWBTAJSA-N
Target: Protoporphyrinogen IX oxidase (SINGLE PROTEIN), Zea mays
UniProt: Q9FYV8
Assay: Inhibition of protoporphyrinogen IX oxidase in Zea mays (maize) seed after 5 min by Dixon plot analysis
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 403.89, ALogP 2.8, HBA 8, HBD 0, PSA 65.59, QED 0.58
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: FWPNMMUROZJSDS-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 342.83, ALogP 5.52, HBA 3, HBD 1, PSA 55.13, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(CCc3ccccc3)n2C)n(C)c1=O
InChIKey: PBQREDHRJYNERI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from Adenosine A2A receptor in Sprague-Dawley rat striatal membranes
Measurement: Ki = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 298.35, ALogP 0.76, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1cc2cc(F)ccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: OCKOARMRNLYGDW-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  97 nM (pChEMBL 7.013000011444092)
Descriptors: MW 471.48, ALogP 2.74, HBA 4, HBD 3, PSA 80.47, QED 0.53
Compound (SMILES): Cc1cc(N2CC(C)CC(C)C2)nc2ccccc12.O=C(O)C(F)(F)F
InChIKey: YWDXVUXVSUFMHB-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): Primary HTS assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.38, ALogP 4.03, HBA 2, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): COc1ccc(C(=O)NC(C)CCn2cccn2)cc1OC1CCN(C(C)C)CC1
InChIKey: KXXWMJWQTMVZOF-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) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  4223.95 nM (pChEMBL 5.374000072479248)
Descriptors: MW 414.55, ALogP 3.35, HBA 6, HBD 1, PSA 68.62, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C(/Sc2ccccc2C(=O)O)c2ccccc2)cc1
InChIKey: HSPPBCOQOOMBEU-LSDHQDQOSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 411.5, ALogP 4.62, HBA 4, HBD 1, PSA 83.8, QED 0.38
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)Nc4nc5c(F)cc(F)cc5s4)CC3)c2c1C
InChIKey: RJKFZRRCCUNSER-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 459.55, ALogP 5.05, HBA 7, HBD 1, PSA 71.01, QED 0.46
Compound (SMILES): Cc1cc(C(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: SFTGKTXMOZIZRK-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 336.37, ALogP 3.19, HBA 5, HBD 1, PSA 70.71, QED 0.93
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1CCO
InChIKey: SEZVCHSJLFZPTL-VMPITWQZSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  6140 nM (pChEMBL 5.211999893188477)
Descriptors: MW 387.23, ALogP 3.03, HBA 5, HBD 2, PSA 75.35, QED 0.72
Compound (SMILES): Cc1cc(N2CCCC(O)C2)nc2ccccc12.O=C(O)C(F)(F)F
InChIKey: DCAWGNPGZWYXSA-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): Primary HTS assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  7320 nM (pChEMBL 5.135000228881836)
Descriptors: MW 242.32, ALogP 2.5, HBA 3, HBD 1, PSA 36.36, QED 0.83
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)NC(=O)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: GDJCDAZZQWCEDU-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  7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 430.91, ALogP 3.58, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): COc1ccc(C2CCCN2C(=O)c2sc3ccccc3c2Cl)cc1OC
InChIKey: RWTRIGWFUPKILS-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 401.92, ALogP 5.55, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2cnccn2)c1
InChIKey: OBBCXEZPHUJSBJ-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 386.33, ALogP 4, HBA 4, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): CCc1ccc2nc(N3CCCC3)cc(C)c2c1.O=C(O)C(F)(F)F
InChIKey: MBFFRMGBCNIZQR-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  4230 nM (pChEMBL 5.374000072479248)
Descriptors: MW 240.35, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): COc1ccccc1C=NNC(=O)NN=Cc1ccccc1OC
InChIKey: OWGDIIVCTDFKEG-UHFFFAOYSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  25560 nM (pChEMBL 4.5920000076293945)
Descriptors: MW 326.36, ALogP 2.37, HBA 5, HBD 2, PSA 84.31, QED 0.63
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc3c(=O)n4nc(Nc5ccccc5OC)sc4nc3c2)CC1
InChIKey: CHWXTBBSMTYINQ-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  11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 507.57, ALogP 3.47, HBA 10, HBD 1, PSA 115.13, QED 0.39
Compound (SMILES): COc1ccccc1N(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: NESAYAUVALVXLY-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  9200 nM (pChEMBL 5.035999774932861)
Descriptors: MW 355.78, ALogP 3.58, HBA 4, HBD 0, PSA 63.68, QED 0.84
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: WEPQULHUZREJGM-OLBLCMNKSA-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  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.53, ALogP 3.41, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): Cc1ccccc1N1C(=O)c2ccccc2C1Nc1ccccc1
InChIKey: VWMUGYPBAUPGFG-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) - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 314.39, ALogP 4.77, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccccc2)c2ccccc2c1O
InChIKey: WOOMMHUHOYPAOS-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 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 389.45, ALogP 3.52, HBA 5, HBD 3, PSA 103.7, QED 0.44
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/OC[C@@H](O)COCc2ccco2)cc1
InChIKey: OQCFXCFCTBPZFC-QPHSKYNGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 548.64, ALogP 4.67, HBA 8, HBD 1, PSA 110.8, QED 0.21
Compound (SMILES): CCc1cccc2c(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)c[nH]c12
InChIKey: IGRSLKWAYUDMTD-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 368.41, ALogP 2.76, HBA 4, HBD 1, PSA 87.31, QED 0.72
Compound (SMILES): O=C(NC(Cc1ccc(O)cc1)C(=O)N=Nc1c(O)[nH]c2ccccc12)c1ccccc1
InChIKey: CGZQOOMOYSCWDN-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 428.45, ALogP 4.23, HBA 5, HBD 4, PSA 127.14, QED 0.34
Compound (SMILES): Fc1ccc(/C=C/c2noc(-c3c(F)cccc3F)n2)cc1
InChIKey: MQHLOKQFQCSDQR-RMKNXTFCSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 302.26, ALogP 4.32, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\O[C@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1
InChIKey: OQRFYDOAQDEDPP-OKTMYDMMSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 490.65, ALogP 4.75, HBA 8, HBD 1, PSA 88.66, QED 0.33
Compound (SMILES): O=C(CSc1nccc(O)n1)N1CCCc2ccccc21
InChIKey: KIZGKLVEHPMIQK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 301.37, ALogP 2.25, HBA 5, HBD 1, PSA 66.32, QED 0.7
Compound (SMILES): CC(C)N1CCOC(c2ccc(O)c(O)c2)C1.Cl
InChIKey: GZYSFHADEFPLMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  1683 nM (pChEMBL 5.77400016784668)
Descriptors: MW 237.3, ALogP 1.88, HBA 4, HBD 2, PSA 52.93, QED 0.77
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cc(NC=O)c3ncc(-c4cccc(C(F)(F)F)c4)n3c2)c1
InChIKey: REBZSJPMXZGZLR-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 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 495.51, ALogP 4.55, HBA 5, HBD 2, PSA 78.74, QED 0.35
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(C(=O)NCCN(C)C)c2)cn2c(-c3ccc(C(C)=O)cc3)cnc12
InChIKey: NLYYCXUFNGGFMC-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  16110 nM (pChEMBL 4.793000221252441)
Descriptors: MW 483.57, ALogP 4.12, HBA 6, HBD 2, PSA 95.81, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Nc3nccn4c(-c5ccc6ccccc6c5)cnc34)cc2)cc1
InChIKey: MIHHWBVNJDEABA-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  16300 nM (pChEMBL 4.788000106811523)
Descriptors: MW 505.6, ALogP 6.4, HBA 6, HBD 2, PSA 88.39, QED 0.27
Compound (SMILES): Cc1ccccc1NC1c2ccccc2C(=O)N1c1ccccc1C
InChIKey: LFYMOXIUMFILDR-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) - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 328.42, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): Cc1ccc(N2CC(NC(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2=O)cc1
InChIKey: UVLKXYXYPDJJLD-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 375.43, ALogP 2.89, HBA 3, HBD 2, PSA 82.27, QED 0.54
Compound (SMILES): O=C(OCc1ccc([N+](=O)[O-])cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: GNVGMDBDVQJTSG-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  9200 nM (pChEMBL 5.035999774932861)
Descriptors: MW 404.44, ALogP 2.74, HBA 6, HBD 0, PSA 106.82, QED 0.42
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccc(Br)c2)n1Cc1ccccc1
InChIKey: IHRNZBRHXCAOOP-BUHFOSPRSA-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): CCN1CCCC1CN(Cc1cc2ccc(C)cc2nc1O)C(S)=Nc1ccc(F)cc1
InChIKey: IAOCUTNXIRNAQJ-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 = 3202 nM (pChEMBL 5.5)
Descriptors: MW 452.6, ALogP 5.29, HBA 4, HBD 2, PSA 51.96, QED 0.3
Compound (SMILES): COc1ccc(OCCNC(=O)C2(C)CCN2Cc2ccc(SC)cc2)cc1
InChIKey: AUDIFWHZKNICFG-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  3511 nM (pChEMBL 5.454999923706055)
Descriptors: MW 400.54, ALogP 3.58, HBA 5, HBD 1, PSA 50.8, QED 0.52
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
InChIKey: NMBZWZAYUOJWRS-ZMOGYAJESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.31, ALogP 4.51, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): O=C(Nc1nc2ccc(NC(=O)c3n[nH]c4c3CCc3ccccc3-4)cc2s1)c1ccccc1
InChIKey: DOYVHVBLLDUDHZ-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 465.54, ALogP 5.29, HBA 5, HBD 3, PSA 99.77, QED 0.34
Compound (SMILES): O=c1c2ccccc2nc2n1CCC2O
InChIKey: SDIVYZXRQHWCKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 76600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 202.21, ALogP 0.83, HBA 4, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC3CC3)c12
InChIKey: VBZVAROYTPQYOR-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35885 nM (pChEMBL 4.445000171661377)
Descriptors: MW 315.37, ALogP 2.71, HBA 4, HBD 1, PSA 68.54, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)N/N=C\c2c[nH]c3ccccc23)cc1
InChIKey: RDBKXAYOPXXCDJ-BKUYFWCQSA-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 384.46, ALogP 2.3, HBA 4, HBD 3, PSA 103.42, QED 0.43
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3c(F)cccc3F)sc2c1
InChIKey: PFTRXNGHQJTUGU-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 397.43, ALogP 3.08, HBA 5, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): CCC(=O)OC(Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C.Cl
InChIKey: QMQBBUPJKANITL-PQMWQWLJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 339.48, ALogP 4.28, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): CN1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)CC1
InChIKey: GSLMHCIDVZVFAJ-MWAVMZGNSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 449.56, ALogP 5.24, HBA 5, HBD 0, PSA 60.7, QED 0.3
Compound (SMILES): CC1CN(C(=O)C(=O)c2c[nH]c3ccccc23)CC(C)O1
InChIKey: UMYBEXKFRRPZGU-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 286.33, ALogP 1.99, HBA 3, HBD 1, PSA 62.4, QED 0.68
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C1CC1
InChIKey: PRVBVITZLIFATO-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 394.29, ALogP 4.7, HBA 4, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): COc1ccc2o/c(=N\O)c(C(=O)Nc3ccccc3OC)cc2c1
InChIKey: IZZSFWUMXUKOFI-ZZEZOPTASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.34, ALogP 2.99, HBA 6, HBD 2, PSA 93.29, QED 0.56
Compound (SMILES): CCN(CC)CCNc1ccc(CO)c2oc3cc(Cl)ccc3c(=O)c12
InChIKey: SXELCCLTOPMSOW-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  19800 nM (pChEMBL 4.703000068664551)
Descriptors: MW 374.87, ALogP 3.85, HBA 5, HBD 2, PSA 65.71, QED 0.61
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccccc2)no1
InChIKey: NIDAQOVXERMPRS-ZHACJKMWSA-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 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 264.28, ALogP 3.61, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccccc2F)[C@@H](OC(=O)NCc2ccccc2F)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1
InChIKey: HFEXDBSTBFDGHH-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 = 7271 nM (pChEMBL 5.139999866485596)
Descriptors: MW 721.74, ALogP 3.07, HBA 10, HBD 2, PSA 158.04, QED 0.22
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: FWPNMMUROZJSDS-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 342.83, ALogP 5.52, HBA 3, HBD 1, PSA 55.13, QED 0.68
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)Nc4nc5c(F)cc(F)cc5s4)CC3)c2c1C
InChIKey: RJKFZRRCCUNSER-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 459.55, ALogP 5.05, HBA 7, HBD 1, PSA 71.01, QED 0.46
Compound (SMILES): Cc1cc(C(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: SFTGKTXMOZIZRK-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 336.37, ALogP 3.19, HBA 5, HBD 1, PSA 70.71, QED 0.93
Compound (SMILES): COc1ccc(C2CCCN2C(=O)c2sc3ccccc3c2Cl)cc1OC
InChIKey: RWTRIGWFUPKILS-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 401.92, ALogP 5.55, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CCc1ccc2nc(N3CCCC3)cc(C)c2c1.O=C(O)C(F)(F)F
InChIKey: MBFFRMGBCNIZQR-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  9520 nM (pChEMBL 5.020999908447266)
Descriptors: MW 240.35, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): COc1ccccc1N(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: NESAYAUVALVXLY-UHFFFAOYSA-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 = 2593 nM (pChEMBL 5.590000152587891)
Descriptors: MW 355.78, ALogP 3.58, HBA 4, HBD 0, PSA 63.68, QED 0.84
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccccc2)c2ccccc2c1O
InChIKey: WOOMMHUHOYPAOS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.45, ALogP 3.52, HBA 5, HBD 3, PSA 103.7, QED 0.44
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/OC[C@@H](O)COCc2ccco2)cc1
InChIKey: OQCFXCFCTBPZFC-QPHSKYNGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 548.64, ALogP 4.67, HBA 8, HBD 1, PSA 110.8, QED 0.21
Compound (SMILES): CCc1cccc2c(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)c[nH]c12
InChIKey: IGRSLKWAYUDMTD-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 368.41, ALogP 2.76, HBA 4, HBD 1, PSA 87.31, QED 0.72
Compound (SMILES): Fc1ccc(/C=C/c2noc(-c3c(F)cccc3F)n2)cc1
InChIKey: MQHLOKQFQCSDQR-RMKNXTFCSA-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 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 302.26, ALogP 4.32, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cc(NC=O)c3ncc(-c4cccc(C(F)(F)F)c4)n3c2)c1
InChIKey: REBZSJPMXZGZLR-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 > 91161 nM (pChEMBL 4.039999961853027)
Descriptors: MW 495.51, ALogP 4.55, HBA 5, HBD 2, PSA 78.74, QED 0.35
Compound (SMILES): Cc1ccc(N2CC(NC(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2=O)cc1
InChIKey: UVLKXYXYPDJJLD-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 375.43, ALogP 2.89, HBA 3, HBD 2, PSA 82.27, QED 0.54
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
InChIKey: NMBZWZAYUOJWRS-ZMOGYAJESA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 455.31, ALogP 4.51, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): O=C(Nc1nc2ccc(NC(=O)c3n[nH]c4c3CCc3ccccc3-4)cc2s1)c1ccccc1
InChIKey: DOYVHVBLLDUDHZ-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 465.54, ALogP 5.29, HBA 5, HBD 3, PSA 99.77, QED 0.34
Compound (SMILES): O=c1c2ccccc2nc2n1CCC2O
InChIKey: SDIVYZXRQHWCKF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 202.21, ALogP 0.83, HBA 4, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)N/N=C\c2c[nH]c3ccccc23)cc1
InChIKey: RDBKXAYOPXXCDJ-BKUYFWCQSA-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 384.46, ALogP 2.3, HBA 4, HBD 3, PSA 103.42, QED 0.43
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3c(F)cccc3F)sc2c1
InChIKey: PFTRXNGHQJTUGU-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 397.43, ALogP 3.08, HBA 5, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): CN1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)CC1
InChIKey: GSLMHCIDVZVFAJ-MWAVMZGNSA-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 449.56, ALogP 5.24, HBA 5, HBD 0, PSA 60.7, QED 0.3
Compound (SMILES): CC1CN(C(=O)C(=O)c2c[nH]c3ccccc23)CC(C)O1
InChIKey: UMYBEXKFRRPZGU-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 286.33, ALogP 1.99, HBA 3, HBD 1, PSA 62.4, QED 0.68
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C1CC1
InChIKey: PRVBVITZLIFATO-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 394.29, ALogP 4.7, HBA 4, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): COc1ccc2o/c(=N\O)c(C(=O)Nc3ccccc3OC)cc2c1
InChIKey: IZZSFWUMXUKOFI-ZZEZOPTASA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 340.34, ALogP 2.99, HBA 6, HBD 2, PSA 93.29, QED 0.56
Compound (SMILES): CCN(CC)CCNc1ccc(CO)c2oc3cc(Cl)ccc3c(=O)c12
InChIKey: SXELCCLTOPMSOW-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 374.87, ALogP 3.85, HBA 5, HBD 2, PSA 65.71, QED 0.61
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccccc2)no1
InChIKey: NIDAQOVXERMPRS-ZHACJKMWSA-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 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 264.28, ALogP 3.61, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccccc2F)[C@@H](OC(=O)NCc2ccccc2F)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1
InChIKey: HFEXDBSTBFDGHH-YLJHYDRVSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  8929 nM (pChEMBL 5.048999786376953)
Descriptors: MW 721.74, ALogP 3.07, HBA 10, HBD 2, PSA 158.04, QED 0.22
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: FWPNMMUROZJSDS-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 342.83, ALogP 5.52, HBA 3, HBD 1, PSA 55.13, QED 0.68
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)Nc4nc5c(F)cc(F)cc5s4)CC3)c2c1C
InChIKey: RJKFZRRCCUNSER-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 459.55, ALogP 5.05, HBA 7, HBD 1, PSA 71.01, QED 0.46
Compound (SMILES): Cc1cc(C(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: SFTGKTXMOZIZRK-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 336.37, ALogP 3.19, HBA 5, HBD 1, PSA 70.71, QED 0.93
Compound (SMILES): COc1ccc(C2CCCN2C(=O)c2sc3ccccc3c2Cl)cc1OC
InChIKey: RWTRIGWFUPKILS-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 401.92, ALogP 5.55, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CCc1ccc2nc(N3CCCC3)cc(C)c2c1.O=C(O)C(F)(F)F
InChIKey: MBFFRMGBCNIZQR-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): Primary HTS assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  483.33 nM (pChEMBL 6.315999984741211)
Descriptors: MW 240.35, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): COc1ccccc1N(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: NESAYAUVALVXLY-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 = 11679 nM (pChEMBL 4.929999828338623)
Descriptors: MW 355.78, ALogP 3.58, HBA 4, HBD 0, PSA 63.68, QED 0.84
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccccc2)c2ccccc2c1O
InChIKey: WOOMMHUHOYPAOS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 12580 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.45, ALogP 3.52, HBA 5, HBD 3, PSA 103.7, QED 0.44
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/OC[C@@H](O)COCc2ccco2)cc1
InChIKey: OQCFXCFCTBPZFC-QPHSKYNGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 548.64, ALogP 4.67, HBA 8, HBD 1, PSA 110.8, QED 0.21
Compound (SMILES): CCc1cccc2c(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)c[nH]c12
InChIKey: IGRSLKWAYUDMTD-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 368.41, ALogP 2.76, HBA 4, HBD 1, PSA 87.31, QED 0.72
Compound (SMILES): Fc1ccc(/C=C/c2noc(-c3c(F)cccc3F)n2)cc1
InChIKey: MQHLOKQFQCSDQR-RMKNXTFCSA-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 302.26, ALogP 4.32, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): Cc1ccc(N2CC(NC(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2=O)cc1
InChIKey: UVLKXYXYPDJJLD-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 375.43, ALogP 2.89, HBA 3, HBD 2, PSA 82.27, QED 0.54