lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): S=C(NN=Cc1ccccn1)Nc1ccccn1
InChIKey: WAMAMGLRPFVEBR-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 = 23019 nM (pChEMBL 4.639999866485596)
Descriptors: MW 257.32, ALogP 1.8, HBA 4, HBD 2, PSA 62.2, QED 0.5
Compound (SMILES): CCCCN(CCC(=O)O)c1ccc(/C=C/c2ccnc3ccccc23)cc1
InChIKey: YJLFPXQJCSLPSB-DHZHZOJOSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using pim-FG-PABA-AMC as substrate incubated for 30 mins by Fluorimetric assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 374.48, ALogP 5.49, HBA 3, HBD 1, PSA 53.43, QED 0.54
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIKey: SKLOHUZEGQSTDR-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 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 259.24, ALogP 2.81, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CC1(C)CC(=O)C=C(Nc2cccc(Cl)c2Cl)C1
InChIKey: XKOVPXDPRUZPGN-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  3162.28 nM (pChEMBL 5.5)
Descriptors: MW 284.19, ALogP 4.68, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2Cc2ccccc2)cc1
InChIKey: JWZMPNSJVIUPRU-FOCLMDBBSA-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 352.44, ALogP 4.92, HBA 3, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: KEIMRIJZBZZJJG-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: DiI Quencher Assay Measured in Biochemical System Using Plate Reader - 2085-08_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 411.44, ALogP 2.27, HBA 5, HBD 4, PSA 124.6, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2nc3c4ccccc4ccn3c2Cc2ccccc2C(F)(F)F)cc1
InChIKey: RBTBZWZLAXYBOB-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 427.43, ALogP 6.64, HBA 3, HBD 0, PSA 41.09, QED 0.32
Compound (SMILES): C=CCOc1ccc(C(c2c(O)nc(SC)nc2O)c2c(O)nc(SC)nc2O)cc1
InChIKey: GTGUZTFMXMQOKU-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  33350 nM (pChEMBL 4.4770002365112305)
Descriptors: MW 460.54, ALogP 3.28, HBA 11, HBD 4, PSA 141.71, QED 0.22
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1nccs1)c1ccccc1
InChIKey: XKDRMCXMNRVMDM-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  9512 nM (pChEMBL 5.021999835968018)
Descriptors: MW 323.38, ALogP 3.65, HBA 4, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): CCCS(=O)(=O)NC(=O)C1(C)CCN(C(=O)c2cccc(C)c2C)C1
InChIKey: BTQIOYVWWUZZOJ-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 366.48, ALogP 2.01, HBA 4, HBD 1, PSA 83.55, QED 0.86
Compound (SMILES): CC(Cc1ccc(O)cc1)NCC(O)c1ccc(O)c(O)c1.O=C(O)c1ccccc1
InChIKey: WJXXXRPUINHURH-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.53
Compound (SMILES): O=C(O)/C=C\C(=O)O.c1ccc(CCC2=NCCn3cccc32)cc1
InChIKey: SBKCQHWUUXCELP-BTJKTKAUSA-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  39832 nM (pChEMBL 4.400000095367432)
Descriptors: MW 224.31, ALogP 2.92, HBA 2, HBD 0, PSA 17.29, QED 0.76
Compound (SMILES): COc1ccc(-c2cnc3c(NC(C)=O)cc(-c4cc(F)ccc4OC)cn23)cc1OC
InChIKey: YJZQESKOKSOFQC-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 > 89214 nM (pChEMBL 4.050000190734863)
Descriptors: MW 435.46, ALogP 4.79, HBA 6, HBD 1, PSA 74.09, QED 0.47
Compound (SMILES): CCCCN1C[C@H](c2ccc(Br)cc2)[C@@H](CC(=O)Nc2ccc(Br)cc2)C1=O
InChIKey: LLDFYUXJYMSZCG-WOJBJXKFSA-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 508.25, ALogP 5.58, HBA 2, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): COc1cc2nc(N3CCCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: SRRRFZBOHFCCKT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using [histone H3 1 to 25 residues] and SAM substrate by scintillation proximity assay
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 461.61, ALogP 4.71, HBA 7, HBD 1, PSA 62.75, QED 0.55
Compound (SMILES): O=C(O)C(Oc1ccc2ccccc2c1)c1ccccc1
InChIKey: IDMULDYJFJLFMW-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 278.31, ALogP 4.04, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N/N=C/c1ccc(O)c(O)c1
InChIKey: ZOTAUZSOXMYYOG-RQZCQDPDSA-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  19740 nM (pChEMBL 4.704999923706055)
Descriptors: MW 304.73, ALogP 2.44, HBA 4, HBD 3, PSA 81.92, QED 0.46
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(N(C)C)CCCCC3)CC2)cc1
InChIKey: LISXNGBCORULFH-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  12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.66, ALogP 3.59, HBA 4, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): CC1(C)CC2=Nc3ccccc3NC(c3ccccc3F)C2=C(O)C1
InChIKey: QFJJOWARYZQXOV-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 336.41, ALogP 5.7, HBA 3, HBD 2, PSA 44.62, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: APAXXKDLVFWTEN-LICLKQGHSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule activators of the MazEF TA System via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 344.35, ALogP 2.39, HBA 5, HBD 2, PSA 117.46, QED 0.42
Compound (SMILES): CC(=O)c1sc(Nc2ccc(Oc3ccccc3)cc2)nc1C
InChIKey: KVOBDWOIPFHWSD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 324.41, ALogP 5.19, HBA 5, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): ClN=C1C=CC=CC1=NCl
InChIKey: RPGWWMBMIIJENL-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 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 175.02, ALogP 2.3, HBA 2, HBD 0, PSA 24.72, QED 0.5
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4[nH]ncc4c3)n2)c1
InChIKey: QLSWEZZOYCDEGC-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 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)cc2C)c1.Cl
InChIKey: IEOYFTUSXQLJMS-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 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 359.5, ALogP 2.86, HBA 4, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)c1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: PRUZXSDJRJGDQE-ZOWNYOTGSA-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  187 nM (pChEMBL 6.728000164031982)
Descriptors: MW 493.35, ALogP 3.83, HBA 4, HBD 2, PSA 70.13, QED 0.57
Compound (SMILES): O=C(N1CCCC1)n1ncc(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: UTTRPEVIXPGSLP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase 2, cytoplasmic (SINGLE PROTEIN), Mus musculus
UniProt: Q8VDG7
Assay: PUBCHEM_BIOASSAY: Late stage assay provider results from the probe development effort to identify inhibitors of PAFAH2: Fluorescence-based biochemical gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID492956, AID492969, AID493030]
Measurement: IC50  2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 334.38, ALogP 3.8, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): O=C(NCCN1CCC(n2nnc3ccccc32)CC1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: JIHNQKOKERZVNL-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  1750 nM (pChEMBL 5.756999969482422)
Descriptors: MW 399.5, ALogP 3.65, HBA 5, HBD 1, PSA 63.05, QED 0.56
Compound (SMILES): C=CCC1CCCCC1=C(C#N)c1ccccc1
InChIKey: CIFPMTLZJZQPOT-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 237.35, ALogP 4.73, HBA 1, HBD 0, PSA 23.79, QED 0.55
Compound (SMILES): Cc1cc(OCC(=O)NCc2cccnc2)c2c(C)c(C)c(=O)oc2c1
InChIKey: UNJUYDOYHYNIDO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  2877 nM (pChEMBL 5.540999889373779)
Descriptors: MW 352.39, ALogP 2.81, HBA 5, HBD 1, PSA 81.43, QED 0.71
Compound (SMILES): CC(C)NCC(O)c1ccccc1Cl
InChIKey: SSMSBSWKLKKXGG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: DRUGMATRIX: Adrenergic beta1 radioligand binding (ligand: [125I] Cyanopindolol)
Measurement: IC50 = 2592 nM (pChEMBL 5.590000152587891)
Descriptors: MW 213.71, ALogP 2.37, HBA 2, HBD 2, PSA 32.26, QED 0.81
Compound (SMILES): Cc1ccc(-c2nnc(COC(=O)c3cc(O)nc4ccccc34)o2)cc1
InChIKey: HNSKCBRQFNGIMD-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  10400 nM (pChEMBL 4.982999801635742)
Descriptors: MW 361.36, ALogP 3.66, HBA 7, HBD 1, PSA 98.34, QED 0.55
Compound (SMILES): COc1ccc(-c2nc(CN3CCC(C(=O)NC4CCCc5ccccc54)CC3)c(C)o2)cc1OC
InChIKey: MWTSUKHWPXHRNU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92407 nM (pChEMBL 4.033999919891357)
Descriptors: MW 489.62, ALogP 5.07, HBA 6, HBD 1, PSA 76.83, QED 0.5
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(C(=O)NCCN(C)C)c2)cn2c(-c3cccc(C(F)(F)F)c3)cnc12
InChIKey: RUOMSYCGLPORFG-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 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 509.53, ALogP 4.94, HBA 5, HBD 2, PSA 78.74, QED 0.37
Compound (SMILES): CC(C)[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: JCYSVHJHJLICRZ-UFTMZEDQSA-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  1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 470.62, ALogP 4.02, HBA 4, HBD 2, PSA 64.68, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](C)CN2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: MDEYVQCQWFLISS-NTISSMGPSA-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  8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 410.49, ALogP 3.23, HBA 4, HBD 2, PSA 70.13, QED 0.68
Compound (SMILES): CC(C)CNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1
InChIKey: KREQMBAWFGOVHD-BJKOFHAPSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): 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 = 61896 nM (pChEMBL 4.210000038146973)
Descriptors: MW 472.59, ALogP 3.95, HBA 8, HBD 2, PSA 88.33, QED 0.4
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: NHLVAWLUWMAQOC-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  660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 432.45, ALogP 2.26, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(O)nn3)CC2)cc1OC
InChIKey: LXPCEQKUKGKRQX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 408.44, ALogP 0.35, HBA 8, HBD 1, PSA 122.16, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1
InChIKey: CUJIRSNIHCJYRL-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 451.98, ALogP 4.67, HBA 6, HBD 1, PSA 79.37, QED 0.49
Compound (SMILES): CC(C)C[C@@H](CN1CCC[C@@H]1CN1C(=O)C(=O)NC[C@@H]1Cc1ccccc1)N1C[C@H](Cc2ccc(O)cc2)N(CCc2ccccc2)C(=O)C1=O
InChIKey: ZCBWRLDBWSHWRH-WISKXVKBSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  63110 nM (pChEMBL 4.199999809265137)
Descriptors: MW 693.89, ALogP 3.67, HBA 6, HBD 2, PSA 113.5, QED 0.25
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: NBEOSAFVNPGHAS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.27, ALogP 3.66, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=C(NCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)C1C=c2ccccc2=CC1.O=C(O)C(F)(F)F
InChIKey: JTNJMDBVTFIFMW-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  130 nM (pChEMBL 6.886000156402588)
Descriptors: MW 414.51, ALogP 1.27, HBA 4, HBD 2, PSA 70.13, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Nc3nccn4c(-c5cccc(OC(F)(F)F)c5)cnc34)cc2)cc1
InChIKey: YJIGLVPOGJFEHT-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. (Class of assay: confirmatory) 
Measurement: IC50  16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 539.54, ALogP 6.15, HBA 7, HBD 2, PSA 97.62, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC2(C)C(=O)NS(=O)(=O)c2ccc(C#N)cc2)cc1
InChIKey: RAXRCQUUJRHTDE-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  9510 nM (pChEMBL 5.021999835968018)
Descriptors: MW 439.54, ALogP 2.97, HBA 5, HBD 1, PSA 107.34, QED 0.79
Compound (SMILES): CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 259.39, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LOVKWWYCSHBUAE-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  69 nM (pChEMBL 7.160999774932861)
Descriptors: MW 465.5, ALogP 2.67, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(C(c2cc3ccccc3o2)c2nnnn2Cc2ccccc2)CC1
InChIKey: ZZCLLFFQXHFZQJ-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 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 505.58, ALogP 4.95, HBA 9, HBD 1, PSA 98.03, QED 0.34
Compound (SMILES): COc1cccc2sc(NC(=O)c3ccc(OCc4nccn4C)cc3)nc12
InChIKey: KKSVRQQPCCVRPS-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 = 77400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 394.46, ALogP 3.87, HBA 7, HBD 1, PSA 78.27, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)C2CC2)c(C)c1
InChIKey: CENWGMGAFRZWTJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67446 nM (pChEMBL 4.171000003814697)
Descriptors: MW 174.24, ALogP 2.9, HBA 1, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): CCc1cc(=O)oc2c(C)c(OCC(=O)NCCCN3CCOCC3)ccc12
InChIKey: WVEZRBWXDDPNHA-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  35852 nM (pChEMBL 4.445000171661377)
Descriptors: MW 388.46, ALogP 1.88, HBA 6, HBD 1, PSA 81.01, QED 0.55
Compound (SMILES): CN(C)Cc1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N
InChIKey: ZTZBDBDECOTLLJ-REZTVBANSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 alpha Activity Measured in Biochemical System Using Microfluidics - 2063-06_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 356.35, ALogP -0.55, HBA 11, HBD 2, PSA 153.24, QED 0.44
Compound (SMILES): Oc1ccc(Cl)cc1/C=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: YPANBEMZRIOUTO-FYJGNVAPSA-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 386.89, ALogP 3.48, HBA 7, HBD 2, PSA 76.88, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)O3)cc1
InChIKey: MEYAITLLUVMHFV-HHJKRLRDSA-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 > 69493 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 602.74, ALogP 3.94, HBA 8, HBD 3, PSA 137.51, QED 0.34
Compound (SMILES): COc1ccc2c(CC(=O)OCC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)coc2c1
InChIKey: VPUCIKSUBSEANU-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. (Class of assay: confirmatory) 
Measurement: AC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 492.49, ALogP 1.67, HBA 9, HBD 2, PSA 149.86, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3nc(O)cc(O)c3s2)c(Br)c1
InChIKey: SZSVZGARSPEFGE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 426.32, ALogP 3.9, HBA 7, HBD 3, PSA 95.34, QED 0.55
Compound (SMILES): CCCN(C(=O)c1cn(CC)c2nc(C)ccc2c1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: VVWPFGNHNQUXLS-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  12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.55, ALogP 2.26, HBA 8, HBD 2, PSA 136.08, QED 0.41
Compound (SMILES): COc1ccc(-c2oc3ccc(-c4ccc5c(c4)OCO5)cc3c2C#CC2(O)CCCCC2)cc1
InChIKey: WEZSIGWUVUZJTJ-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 > 89209 nM (pChEMBL 4.050000190734863)
Descriptors: MW 466.53, ALogP 6.55, HBA 5, HBD 1, PSA 61.06, QED 0.35
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(/C=N/c1ccccn1)c(O)c1ccccc12
InChIKey: QMUUQTWIDFPCBH-WYMPLXKRSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.4, ALogP 4.92, HBA 6, HBD 1, PSA 84.92, QED 0.4
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccccc2)n1-c1ccccc1
InChIKey: HTXOOHMOIBEJCZ-FOCLMDBBSA-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 324.38, ALogP 4.56, HBA 3, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)CNC(=O)c1cccs1
InChIKey: WYEIJQAAFLHGLF-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.36, ALogP 2.28, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COc1cc(/C=C/C(=O)OC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O
InChIKey: OELSYOVTDPZQET-ACCUITESSA-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  61410 nM (pChEMBL 4.211999893188477)
Descriptors: MW 451.48, ALogP 2.78, HBA 8, HBD 2, PSA 111.79, QED 0.42
Compound (SMILES): Cc1ccc(Cc2c(-c3ccco3)nc3ccc(Br)cn23)cc1
InChIKey: PQIQXZGXMYRBJD-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 8496 nM (pChEMBL 5.070000171661377)
Descriptors: MW 367.25, ALogP 5.26, HBA 3, HBD 0, PSA 30.44, QED 0.49
Compound (SMILES): COc1ccc(Br)c(C(=O)Nc2nc3ccc(C)cc3s2)c1
InChIKey: MTKBVLGWDRZANX-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 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 377.26, ALogP 4.63, HBA 4, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): Cc1cccc(C)c1-n1nnnc1C(c1cccs1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: QZHVTLMVYXAZSB-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 14432 nM (pChEMBL 4.840000152587891)
Descriptors: MW 499.64, ALogP 3.86, HBA 8, HBD 1, PSA 79.18, QED 0.45
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)C1=COCCO1
InChIKey: XCLUOMKGJAQCAB-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 356.34, ALogP 3.52, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
InChIKey: XVOKUMIPKHGGTN-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Raphanus raphanistrum
UniProt: J7HAW4
Assay: Inhibition of ALS in ALS-herbicide-susceptible Raphanus raphanistrum WARR33 (wild radish) 
Measurement: IC50 = 1353 nM (pChEMBL 5.869999885559082)
Descriptors: MW 289.34, ALogP 1.63, HBA 4, HBD 2, PSA 91.65, QED 0.88
Compound (SMILES): OC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c(NC4CCCC4)ncnc32)O1
InChIKey: SBWMWXJVCHRSAW-LOSJGSFVSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): 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 = 53421 nM (pChEMBL 4.269999980926514)
Descriptors: MW 484.6, ALogP 4.24, HBA 8, HBD 2, PSA 88.33, QED 0.41
Compound (SMILES): COc1cccc(-c2cnc3c(NC=O)cc(-c4ccc(S(C)(=O)=O)cc4)cn23)c1
InChIKey: DQTRVKHITJUJLS-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  11200 nM (pChEMBL 4.951000213623047)
Descriptors: MW 421.48, ALogP 3.65, HBA 6, HBD 1, PSA 89.77, QED 0.48
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(Br)c1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: ZECLZPAVXBXCGC-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  4600 nM (pChEMBL 5.336999893188477)
Descriptors: MW 507.43, ALogP 3.76, HBA 4, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): COc1ccc(/C=c2\sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)cc1OC
InChIKey: ZZUXABLVSFALIF-JWGURIENSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 440.52, ALogP 4.65, HBA 6, HBD 0, PSA 52.83, QED 0.4
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc(F)cc2)n1Cc1ccccc1
InChIKey: OEKLBNPKFQZRMQ-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 356.4, ALogP 4.75, HBA 3, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): CC(C)(C)C1CCN(C(=O)n2ncc(C(O)(c3ccccc3)c3ccccc3)n2)CC1
InChIKey: LPTMHNPBMQCQPG-UHFFFAOYSA-N
Target: sn-1-specific diacylglycerol lipase ABHD11 (SINGLE PROTEIN), Mus musculus
UniProt: Q8K4F5
Assay: PUBCHEM_BIOASSAY: Late stage assay provider results from the probe development effort to identify inhibitors of LYPLA1 and LYPLA2: Gel-based Activity-Based Protein Profiling (ABPP) IC50 for off-target ABHD11. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2174, AID2202, AID2203, AID2233, AID504482, AID504498, AID504505, AID504507, AID504510, AID504520, AID504522, AID504892]
Measurement: IC50  10 nM (pChEMBL 8)
Descriptors: MW 418.54, ALogP 4.29, HBA 5, HBD 1, PSA 71.25, QED 0.69
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccccc4F)cn23)c1
InChIKey: BJXFUMUBSYQNQM-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 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 445.5, ALogP 3.67, HBA 5, HBD 2, PSA 78.74, QED 0.41
Compound (SMILES): NNc1ccc([N+](=O)[O-])c2n[nH]c(O)c12
InChIKey: PUWMGMYFGMMEHU-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  76750 nM (pChEMBL 4.114999771118164)
Descriptors: MW 209.16, ALogP 0.46, HBA 6, HBD 4, PSA 130.1, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2nc3c(OC)ccc(C)c3s2)cc1
InChIKey: LMQIJSSBMUUUPC-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 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 328.39, ALogP 3.87, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): Cc1cc(N2CCC[C@@H]2C)nc2ccccc12.O=C(O)C(F)(F)F
InChIKey: GPMDVHLHGNNJPJ-YDALLXLXSA-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  4260 nM (pChEMBL 5.370999813079834)
Descriptors: MW 226.32, ALogP 3.53, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)cc1
InChIKey: LRCUEDGPQOYTOH-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 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 437.98, ALogP 6.05, HBA 4, HBD 2, PSA 54.02, QED 0.38
Compound (SMILES): Clc1cccc(/N=C/c2ccc(OC3CSC3)cc2)c1
InChIKey: OZZZFGMWECFSKT-GIJQJNRQSA-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 303.81, ALogP 4.58, HBA 3, HBD 0, PSA 21.59, QED 0.77
Compound (SMILES): O=C(Cc1coc2cc(O)ccc12)NNC(=O)c1ccc(Br)s1
InChIKey: QUURFYYUWVKFKX-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  31780 nM (pChEMBL 4.498000144958496)
Descriptors: MW 395.23, ALogP 2.97, HBA 5, HBD 3, PSA 91.57, QED 0.6
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: KACFDEVXOZZGSJ-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  355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 432.45, ALogP 2.26, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): NC(Cc1ccc(C(F)(F)F)cc1)c1csc(Nc2ccc(C(=O)NCc3ccco3)cn2)n1
InChIKey: HTHHJFSWGBGAQI-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 > 9907 nM (pChEMBL 5.004000186920166)
Descriptors: MW 487.51, ALogP 5.07, HBA 7, HBD 3, PSA 106.07, QED 0.32
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3nncs3)cc2)CC(C)O1
InChIKey: FKLITBYKJBVFPK-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54705 nM (pChEMBL 4.26200008392334)
Descriptors: MW 382.47, ALogP 1.59, HBA 7, HBD 1, PSA 101.49, QED 0.86
Compound (SMILES): Cc1ccc(SCc2c(C(=O)N/N=C/c3ccccc3)nnn2-c2nonc2N)cc1
InChIKey: QERPLXGPAAXKLD-SSDVNMTOSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.49, ALogP 2.6, HBA 10, HBD 2, PSA 137.11, QED 0.26
Compound (SMILES): Cc1ccccc1-c1noc(/C(C#N)=C\c2ccccc2F)n1
InChIKey: LEPTXYZNRWCSRG-UVTDQMKNSA-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 305.31, ALogP 4.25, HBA 4, HBD 0, PSA 62.71, QED 0.68
Compound (SMILES): N#CC(CCc1ccccc1[N+](=O)[O-])(CCc1ccccc1[N+](=O)[O-])C(N)=O
InChIKey: KGLQBCZBYLVUQX-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  11400 nM (pChEMBL 4.942999839782715)
Descriptors: MW 382.38, ALogP 3.06, HBA 6, HBD 1, PSA 153.16, QED 0.52
Compound (SMILES): COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)CC(C)=O)C1OC
InChIKey: QBZQSENKKXVNNZ-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 498.58, ALogP 2.81, HBA 8, HBD 1, PSA 107.16, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1
InChIKey: WADMJVONNBFFBH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  92.25 nM (pChEMBL 7.034999847412109)
Descriptors: MW 380.47, ALogP 4.07, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cccc(C(F)(F)F)c4)cn23)c1
InChIKey: RZOHPABQGJVBAL-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 495.51, ALogP 4.55, HBA 5, HBD 2, PSA 78.74, QED 0.35
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccc(Cl)c2)n1Cc1ccccc1
InChIKey: ZFCKOBZVKGDSGM-BUHFOSPRSA-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 372.86, ALogP 5.27, HBA 3, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): Cc1cc2nnc(SCC(=O)Nc3ccccc3)n2c2ccccc12
InChIKey: LBJBXQNTPLODOM-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 348.43, ALogP 3.92, HBA 5, HBD 1, PSA 59.29, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2nc(/C=C/c3ccc(F)cc3)no2)cc1
InChIKey: KCKUKNFAPPJSSY-BJMVGYQFSA-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 291.29, ALogP 3.92, HBA 4, HBD 0, PSA 62.71, QED 0.73
Compound (SMILES): COc1ncccc1-c1cc2nc(NCCCN(C)C)n(C)c(=O)c2s1
InChIKey: ZZYJYARFROLMSV-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 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 373.48, ALogP 2.43, HBA 8, HBD 1, PSA 72.28, QED 0.64
Compound (SMILES): O=C(NC(Sc1ccc(Cl)cc1)C(=O)O)c1ccccc1
InChIKey: UOQJIVSXCQDZMH-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 321.79, ALogP 3.27, HBA 3, HBD 2, PSA 66.4, QED 0.65