lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(c1cccc(Cl)c1)c1nc(-c2ccc3ccccc3c2)c[nH]1
InChIKey: DXXROYBYPLFSMK-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  5602 nM (pChEMBL 5.251999855041504)
Descriptors: MW 334.81, ALogP 4.97, HBA 2, HBD 2, PSA 48.91, QED 0.56
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1cccc(F)c1
InChIKey: YLRGTGGRSQXFLM-ZHACJKMWSA-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 357.39, ALogP 4.15, HBA 4, HBD 0, PSA 47.78, QED 0.55
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: SUESNUKVIXYMNM-UQKRIMTDSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 447.37, ALogP 4.09, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccc(Cl)cc2)no1
InChIKey: RFCHQWCUMHDEKX-JXMROGBWSA-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 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.73, ALogP 4.27, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): Fc1ccc(/C=C/c2noc(-c3ccc(C(F)(F)F)cc3F)n2)cc1
InChIKey: NEVYYESHILCBMO-FPYGCLRLSA-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 352.26, ALogP 5.2, HBA 3, HBD 0, PSA 38.92, QED 0.61
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: JWVDQOMCVWAOOG-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  2270 nM (pChEMBL 5.644000053405762)
Descriptors: MW 462.98, ALogP 3.65, HBA 4, HBD 2, PSA 64.68, QED 0.61
Compound (SMILES): C=C1C(=O)[C@]23C[C@H]1CCC2[C@]1(C)CCC[C@@](C)(C(=O)O)C1C[C@@H]3O
InChIKey: VVTDDOIRDLEBIN-XYOZUXSBSA-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 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 332.44, ALogP 3.19, HBA 3, HBD 2, PSA 74.6, QED 0.72
Compound (SMILES): Fc1cccc(F)c1-c1nc(/C=C/c2ccccc2)no1
InChIKey: KOKVBIJDDOHWSA-MDZDMXLPSA-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 284.27, ALogP 4.19, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): COc1ccc(-n2nnnc2C(c2cc3ccccc3o2)N2CCC(n3c(O)nc4ccccc43)CC2)cc1
InChIKey: WQVGBYADNVGPLO-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 6399 nM (pChEMBL 5.190000057220459)
Descriptors: MW 521.58, ALogP 4.9, HBA 10, HBD 1, PSA 107.26, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(C(=O)NCc2cccc(Cl)c2)[nH]n1
InChIKey: CMYXFPSPHBCEGV-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  5460 nM (pChEMBL 5.263000011444092)
Descriptors: MW 376.24, ALogP 4.32, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(NC=O)c3ncc(-c4cccc(C(=O)NCCN(C)C)c4)n3c2)cc1
InChIKey: XFOKAXDYYBBYGJ-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 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 457.53, ALogP 3.54, HBA 6, HBD 2, PSA 87.97, QED 0.38
Compound (SMILES): Clc1cccc(-c2nc3ccc(Br)cn3c2Cc2ccccc2)c1
InChIKey: WVXFYEUWSJYRDA-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): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67539 nM (pChEMBL 4.170000076293945)
Descriptors: MW 397.7, ALogP 6.01, HBA 2, HBD 0, PSA 17.3, QED 0.41
Compound (SMILES): C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](OC(C)=O)CC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O
InChIKey: ZTVNRCQJNOFPGA-MQAARBLVSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  293 nM (pChEMBL 6.5329999923706055)
Descriptors: MW 390.48, ALogP 2.73, HBA 5, HBD 2, PSA 100.9, QED 0.56
Compound (SMILES): Oc1ccc(/C=N\Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1
InChIKey: VTKMKUNXUMLCNH-MOSHPQCFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.44, ALogP 1.01, HBA 10, HBD 3, PSA 115.57, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1
InChIKey: IQDQYAZDRCWSTK-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  17700 nM (pChEMBL 4.751999855041504)
Descriptors: MW 336.46, ALogP 1.63, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): Cc1cc(S(=O)(=O)c2ccc(Cl)cc2)nc(S(=O)(=O)c2ccc(Cl)cc2)c1C#N
InChIKey: RGTZPMQQOVPWHT-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  10400 nM (pChEMBL 4.982999801635742)
Descriptors: MW 467.36, ALogP 4.23, HBA 6, HBD 0, PSA 104.96, QED 0.57
Compound (SMILES): N#Cc1c(NC(=O)c2cnn3cc(Br)cnc23)sc2c1CCC2
InChIKey: NHAJJXZYWKNZQS-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 388.25, ALogP 3.17, HBA 6, HBD 1, PSA 83.08, QED 0.73
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: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 10730 nM (pChEMBL 4.96999979019165)
Descriptors: MW 257.32, ALogP 1.8, HBA 4, HBD 2, PSA 62.2, QED 0.5
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIKey: SKLOHUZEGQSTDR-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 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 259.24, ALogP 2.81, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2Cc2ccccc2)cc1
InChIKey: JWZMPNSJVIUPRU-FOCLMDBBSA-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 352.44, ALogP 4.92, HBA 3, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1nccs1)c1ccccc1
InChIKey: XKDRMCXMNRVMDM-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  9834 nM (pChEMBL 5.006999969482422)
Descriptors: MW 323.38, ALogP 3.65, HBA 4, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): CC(Cc1ccc(O)cc1)NCC(O)c1ccc(O)c(O)c1.O=C(O)c1ccccc1
InChIKey: WJXXXRPUINHURH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 553 nM (pChEMBL 6.260000228881836)
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: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
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 the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  21870 nM (pChEMBL 4.659999847412109)
Descriptors: MW 224.31, ALogP 2.92, HBA 2, HBD 0, PSA 17.29, QED 0.76
Compound (SMILES): COc1cc2nc(N3CCCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: SRRRFZBOHFCCKT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated histone H3 as substrate incubated for 40 mins in the presence of SAM and nucleosomes by AlphaLISA method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.61, ALogP 4.71, HBA 7, HBD 1, PSA 62.75, QED 0.55
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 secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 56800 nM (pChEMBL 4.25)
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: 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): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67588 nM (pChEMBL 4.170000076293945)
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: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CDK2 selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
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 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  4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 493.35, ALogP 3.83, HBA 4, HBD 2, PSA 70.13, QED 0.57
Compound (SMILES): O=C(NCCN1CCC(n2nnc3ccccc32)CC1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: JIHNQKOKERZVNL-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  2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 399.5, ALogP 3.65, HBA 5, HBD 1, PSA 63.05, QED 0.56
Compound (SMILES): Cc1cc(OCC(=O)NCc2cccnc2)c2c(C)c(C)c(=O)oc2c1
InChIKey: UNJUYDOYHYNIDO-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  35853 nM (pChEMBL 4.445000171661377)
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: Ki = 1497 nM (pChEMBL 5.829999923706055)
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 small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9540 nM (pChEMBL 5.019999980926514)
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: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (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: 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 > 89224 nM (pChEMBL 4.050000190734863)
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 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  140 nM (pChEMBL 6.854000091552734)
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 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  180 nM (pChEMBL 6.744999885559082)
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: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 9840 nM (pChEMBL 5.010000228881836)
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 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  5780 nM (pChEMBL 5.23799991607666)
Descriptors: MW 432.45, ALogP 2.26, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1
InChIKey: CUJIRSNIHCJYRL-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 451.98, ALogP 4.67, HBA 6, HBD 1, PSA 79.37, QED 0.49
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 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  680 nM (pChEMBL 6.166999816894531)
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 - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  27200 nM (pChEMBL 4.565000057220459)
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 small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8790 nM (pChEMBL 5.056000232696533)
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-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: PLD1 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  5480 nM (pChEMBL 5.261000156402588)
Descriptors: MW 465.5, ALogP 2.67, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): COc1cccc2sc(NC(=O)c3ccc(OCc4nccn4C)cc3)nc12
InChIKey: KKSVRQQPCCVRPS-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 = 77200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 394.46, ALogP 3.87, HBA 7, HBD 1, PSA 78.27, QED 0.54
Compound (SMILES): CCc1cc(=O)oc2c(C)c(OCC(=O)NCCCN3CCOCC3)ccc12
InChIKey: WVEZRBWXDDPNHA-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  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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 beta Activity Measured in Biochemical System Using Microfluidics - 2063-05_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 255 nM (pChEMBL 6.590000152587891)
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: 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 386.89, ALogP 3.48, HBA 7, HBD 2, PSA 76.88, QED 0.6
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_Set2. (Class of assay: confirmatory) 
Measurement: AC50  5450 nM (pChEMBL 5.263999938964844)
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: 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  35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 426.32, ALogP 3.9, HBA 7, HBD 3, PSA 95.34, QED 0.55
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccccc2)n1-c1ccccc1
InChIKey: HTXOOHMOIBEJCZ-FOCLMDBBSA-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 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 confirmation of uHTS hits for Apaf-1 in a Fluorescent 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): COc1ccc(Br)c(C(=O)Nc2nc3ccc(C)cc3s2)c1
InChIKey: MTKBVLGWDRZANX-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 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
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: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 18926 nM (pChEMBL 4.71999979019165)
Descriptors: MW 499.64, ALogP 3.86, HBA 8, HBD 1, PSA 79.18, QED 0.45
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 WARR7 (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: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 6276 nM (pChEMBL 5.199999809265137)
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 small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9950 nM (pChEMBL 5.001999855041504)
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 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  680 nM (pChEMBL 6.166999816894531)
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: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 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 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), Homo sapiens
UniProt: Q8NFV4
Assay: Inhibition of ABHD11 (unknown origin)
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
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 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  21750 nM (pChEMBL 4.663000106811523)
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: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 209.16, ALogP 0.46, HBA 6, HBD 4, PSA 130.1, QED 0.32
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 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  17100 nM (pChEMBL 4.767000198364258)
Descriptors: MW 226.32, ALogP 3.53, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): Clc1cccc(/N=C/c2ccc(OC3CSC3)cc2)c1
InChIKey: OZZZFGMWECFSKT-GIJQJNRQSA-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 303.81, ALogP 4.58, HBA 3, HBD 0, PSA 21.59, QED 0.77
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 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  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.45, ALogP 2.26, HBA 4, HBD 2, PSA 64.68, QED 0.76
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: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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: 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 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 small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 382.38, ALogP 3.06, HBA 6, HBD 1, PSA 153.16, QED 0.52
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cccc(C(F)(F)F)c4)cn23)c1
InChIKey: RZOHPABQGJVBAL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89203 nM (pChEMBL 4.050000190734863)
Descriptors: MW 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 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 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 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 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 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 291.29, ALogP 3.92, HBA 4, HBD 0, PSA 62.71, QED 0.73
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccc(Cl)cc2)no1
InChIKey: RFCHQWCUMHDEKX-JXMROGBWSA-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 298.73, ALogP 4.27, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): Fc1ccc(/C=C/c2noc(-c3ccc(C(F)(F)F)cc3F)n2)cc1
InChIKey: NEVYYESHILCBMO-FPYGCLRLSA-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 352.26, ALogP 5.2, HBA 3, HBD 0, PSA 38.92, QED 0.61
Compound (SMILES): Fc1cccc(F)c1-c1nc(/C=C/c2ccccc2)no1
InChIKey: KOKVBIJDDOHWSA-MDZDMXLPSA-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 284.27, ALogP 4.19, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](OC(C)=O)CC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3O
InChIKey: ZTVNRCQJNOFPGA-MQAARBLVSA-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 > 91307 nM (pChEMBL 4.039000034332275)
Descriptors: MW 390.48, ALogP 2.73, HBA 5, HBD 2, PSA 100.9, QED 0.56
Compound (SMILES): Oc1ccc(/C=N\Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1
InChIKey: VTKMKUNXUMLCNH-MOSHPQCFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.44, ALogP 1.01, HBA 10, HBD 3, PSA 115.57, QED 0.5
Compound (SMILES): Cc1cc(S(=O)(=O)c2ccc(Cl)cc2)nc(S(=O)(=O)c2ccc(Cl)cc2)c1C#N
InChIKey: RGTZPMQQOVPWHT-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 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 467.36, ALogP 4.23, HBA 6, HBD 0, PSA 104.96, QED 0.57
Compound (SMILES): N#Cc1c(NC(=O)c2cnn3cc(Br)cnc23)sc2c1CCC2
InChIKey: NHAJJXZYWKNZQS-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 388.25, ALogP 3.17, HBA 6, HBD 1, PSA 83.08, QED 0.73
Compound (SMILES): S=C(NN=Cc1ccccn1)Nc1ccccn1
InChIKey: WAMAMGLRPFVEBR-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  7609 nM (pChEMBL 5.11899995803833)
Descriptors: MW 257.32, ALogP 1.8, HBA 4, HBD 2, PSA 62.2, QED 0.5
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIKey: SKLOHUZEGQSTDR-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 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 259.24, ALogP 2.81, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1nccs1)c1ccccc1
InChIKey: XKDRMCXMNRVMDM-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  14664 nM (pChEMBL 4.834000110626221)
Descriptors: MW 323.38, ALogP 3.65, HBA 4, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): CC(Cc1ccc(O)cc1)NCC(O)c1ccc(O)c(O)c1.O=C(O)c1ccccc1
InChIKey: WJXXXRPUINHURH-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.53
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4[nH]ncc4c3)n2)c1
InChIKey: QLSWEZZOYCDEGC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin)
Measurement: IC50 = 2663 nM (pChEMBL 5.579999923706055)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): Cc1cc(OCC(=O)NCc2cccnc2)c2c(C)c(C)c(=O)oc2c1
InChIKey: UNJUYDOYHYNIDO-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  2350 nM (pChEMBL 5.629000186920166)
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: DRUGMATRIX: Adrenergic beta2 radioligand binding (ligand: [3H] CGP-12177)
Measurement: IC50 = 1993 nM (pChEMBL 5.699999809265137)
Descriptors: MW 213.71, ALogP 2.37, HBA 2, HBD 2, PSA 32.26, QED 0.81
Compound (SMILES): COc1ccc(-c2nc(CN3CCC(C(=O)NC4CCCc5ccccc54)CC3)c(C)o2)cc1OC
InChIKey: MWTSUKHWPXHRNU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 = 20825 nM (pChEMBL 4.679999828338623)
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: 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 = 11490 nM (pChEMBL 4.940000057220459)
Descriptors: MW 509.53, ALogP 4.94, HBA 5, HBD 2, PSA 78.74, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1
InChIKey: CUJIRSNIHCJYRL-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 451.98, ALogP 4.67, HBA 6, HBD 1, PSA 79.37, QED 0.49