lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(I)ccc32)CC1)C1CC1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZFADGDLUMAIQDW-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  345 nM (pChEMBL 6.461999893188477)
Descriptors: MW 530.41, ALogP 3.49, HBA 4, HBD 2, PSA 70.13, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIKey: PEAXXMMOQHAMFV-KRWDZBQOSA-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 475.57, ALogP 1.87, HBA 7, HBD 1, PSA 97.41, QED 0.68
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: ASCFSPMQOQNOFW-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  5670 nM (pChEMBL 5.245999813079834)
Descriptors: MW 430.91, ALogP 2.64, HBA 4, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): Cc1ccc(NC2c3ccccc3C(=O)N2c2ccccc2C)cc1
InChIKey: LTTHIQCIBWBQGE-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 328.42, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3sc(NC(=O)c4ccccc4)nc3c2)cc1
InChIKey: JOXXYSSNPYARAQ-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 423.52, ALogP 4.66, HBA 5, HBD 2, PSA 88.16, QED 0.49
Compound (SMILES): OC(c1cc(F)cc(Cl)c1)c1nc(-c2ccc(Cl)cc2)c[nH]1
InChIKey: WZOAMDJMGCZKST-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  6732 nM (pChEMBL 5.171999931335449)
Descriptors: MW 337.18, ALogP 4.6, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): Cc1sc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)nc1-c1ccccc1
InChIKey: HYSPFMLHXIZDMD-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  4040 nM (pChEMBL 5.394000053405762)
Descriptors: MW 470.58, ALogP 2.96, HBA 7, HBD 1, PSA 91.84, QED 0.63
Compound (SMILES): COc1ccccc1-c1cc2nc(-c3ccccc3)cc(N3CCN(C(=O)c4ccco4)CC3)n2n1
InChIKey: KCEINUXVJMDYCM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  940 nM (pChEMBL 6.0269999504089355)
Descriptors: MW 479.54, ALogP 4.63, HBA 7, HBD 0, PSA 76.11, QED 0.37
Compound (SMILES): COc1cccc(-c2cnc3c(NC(C)=O)cc(-c4cccc(C(=O)NCCN(C)C)c4)cn23)c1
InChIKey: FHZUPXCQCSTJLD-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 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 471.56, ALogP 3.93, HBA 6, HBD 2, PSA 87.97, QED 0.41
Compound (SMILES): COc1cc(C(=O)NCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)ccc1N.O=C(O)C(F)(F)F
InChIKey: HJZVQBLKBRIVRL-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  1085 nM (pChEMBL 5.965000152587891)
Descriptors: MW 423.52, ALogP 1.44, HBA 6, HBD 3, PSA 99.93, QED 0.61
Compound (SMILES): COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: ZBYDKRSLNBFNGP-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 > 92439 nM (pChEMBL 4.033999919891357)
Descriptors: MW 533.52, ALogP 2.74, HBA 9, HBD 2, PSA 182.45, QED 0.2
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cccc(F)c4)cn23)c1
InChIKey: DMMQNHGFUDKUPI-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  22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.5, ALogP 3.67, HBA 5, HBD 2, PSA 78.74, QED 0.41
Compound (SMILES): Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: PUASELZRLHEPHU-LPYMAVHISA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 348.41, ALogP 3.35, HBA 3, HBD 3, PSA 86.35, QED 0.47
Compound (SMILES): Cc1cccc(C)c1-n1nnnc1C(C1CC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: YJOYEKYHKYONQI-KPKJPENVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  940 nM (pChEMBL 6.0269999504089355)
Descriptors: MW 428.58, ALogP 4.06, HBA 6, HBD 0, PSA 50.08, QED 0.57
Compound (SMILES): O=C(NN=Cc1ccccc1O)c1cccc([N+](=O)[O-])c1
InChIKey: RMHSVTCXLRMIRJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 285.26, ALogP 2.06, HBA 5, HBD 2, PSA 104.83, QED 0.51
Compound (SMILES): C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)Cc1ccc(Cl)cc1
InChIKey: PYXDDQSIFBRJLR-OBAATPRFSA-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  974 nM (pChEMBL 6.011000156402588)
Descriptors: MW 437.97, ALogP 4.15, HBA 3, HBD 2, PSA 59.57, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(O)nc1
InChIKey: SHOOVLQEMDODGY-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  37100 nM (pChEMBL 4.431000232696533)
Descriptors: MW 375.45, ALogP 2.52, HBA 5, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): C(=C/c1nc(-c2cc3ccccc3cn2)no1)\c1ccccc1
InChIKey: QXBGBVBKIFMFJD-ZHACJKMWSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 299.33, ALogP 4.46, HBA 4, HBD 0, PSA 51.81, QED 0.56
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cnc2ccccc2c1
InChIKey: WJOCDBUFEUKYNI-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  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.52, ALogP 2.39, HBA 5, HBD 2, PSA 77.57, QED 0.65
Compound (SMILES): CC1=CC(=O)C(Sc2ccc(C)cc2)=CC1=O
InChIKey: MIBWXUPDCBKVJK-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 244.31, ALogP 3.07, HBA 3, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1Br
InChIKey: BGAPFTWWALVYMA-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 356.22, ALogP 4.86, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): COc1ccccc1-c1cc2nc(-c3ccccc3)cc(N3CCN(C(=O)c4ccoc4)CC3)n2n1
InChIKey: SFNWNSAJWDYPJC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 479.54, ALogP 4.63, HBA 7, HBD 0, PSA 76.11, QED 0.37
Compound (SMILES): Cc1cc(N2CCCCCC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIKey: RZKVLXAWDLIXCE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4): ACh assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 240.35, ALogP 3.92, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JOPSASWMYFXHGT-CKUXDGONSA-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  14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 379.46, ALogP 2.18, HBA 5, HBD 2, PSA 83.02, QED 0.71
Compound (SMILES): CCOc1cccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)c1
InChIKey: NKHRPDQEZKXVJK-KEBDBYFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 424.45, ALogP 2.12, HBA 11, HBD 2, PSA 146.34, QED 0.34
Compound (SMILES): COc1ccc(Nc2nc(NCc3cccs3)nc3ccsc23)cc1OC
InChIKey: YMBFYSVSIQCXRQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in a fluorescence-based, Lymphoid Phosphatase (PTPN22, LYP-1) selectivity Assay. (Class of assay: confirmatory) 
Measurement: IC50  22700 nM (pChEMBL 4.644000053405762)
Descriptors: MW 398.51, ALogP 5.13, HBA 8, HBD 2, PSA 68.3, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCC(=O)NO
InChIKey: XHKBEIYZVFBVAM-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 243.39, ALogP 4.19, HBA 2, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): ON(O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: BQDISBCTBKSOLU-LICLKQGHSA-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 282.3, ALogP 3.2, HBA 5, HBD 4, PSA 83.88, QED 0.44
Compound (SMILES): CCOc1cc(/C=C(/C#N)c2nc(-c3ccc(C)cc3)no2)cc(Cl)c1O
InChIKey: UIHDCUCMRNIWKT-NVNXTCNLSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 381.82, ALogP 4.87, HBA 6, HBD 1, PSA 92.17, QED 0.63
Compound (SMILES): COc1cc(C=C2CCCC(=Cc3ccc(OCC4CO4)c(OC)c3)C2=O)ccc1OCC1CO1
InChIKey: BFRORTLKQWFNHQ-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 = 24258 nM (pChEMBL 4.619999885559082)
Descriptors: MW 478.54, ALogP 4.48, HBA 7, HBD 0, PSA 79.05, QED 0.37
Compound (SMILES): Sc1nnc2ccc3ccccc3n12
InChIKey: GQJIGZUQXYCDJW-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 201.25, ALogP 2.17, HBA 4, HBD 1, PSA 30.19, QED 0.56
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: IPNKZNDDUSKIPF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.5, ALogP 2.49, HBA 6, HBD 2, PSA 124.52, QED 0.57
Compound (SMILES): COc1ccc(C=C2CS(=O)(=O)CC(=Cc3ccc(OC)cc3)C2=O)cc1
InChIKey: NXXRLIAVYCJUJL-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 = 11804 nM (pChEMBL 4.929999828338623)
Descriptors: MW 384.45, ALogP 3.17, HBA 5, HBD 0, PSA 69.67, QED 0.76
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)c3cccs3)c(=O)oc2c1
InChIKey: HSYRYXPRQYPBBQ-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 90994 nM (pChEMBL 4.040999889373779)
Descriptors: MW 327.41, ALogP 3.93, HBA 5, HBD 0, PSA 50.52, QED 0.53
Compound (SMILES): COc1cccc(-c2c[nH]c(C(O)c3cc(Cl)cc(Cl)c3)n2)c1
InChIKey: XQVYKZWEUXMOHJ-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  4901 nM (pChEMBL 5.309999942779541)
Descriptors: MW 349.22, ALogP 4.47, HBA 3, HBD 2, PSA 58.14, QED 0.73
Compound (SMILES): Fc1cc(C(F)(F)F)ccc1-c1nc(/C=C/c2ccccc2)no1
InChIKey: IIVFHJKCTKBYNB-RMKNXTFCSA-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 334.27, ALogP 5.06, HBA 3, HBD 0, PSA 38.92, QED 0.63
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4cn[nH]c4c3)n2)c1
InChIKey: WUJUMXFZYYLJKH-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 = 13820 nM (pChEMBL 4.860000133514404)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): c1ccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)cc1
InChIKey: VCCSHBSYIOMBBU-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 dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67622 nM (pChEMBL 4.170000076293945)
Descriptors: MW 296.35, ALogP 4.28, HBA 5, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(OC(F)(F)F)cc3)sc2c1
InChIKey: ZAARCVRRBFCRLA-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 416.4, ALogP 3.85, HBA 6, HBD 1, PSA 85.36, QED 0.7
Compound (SMILES): CC(NCC(O)COCc1ccc(Cl)cc1)c1ccccc1.Cl
InChIKey: WGFMZDCXSVXZGE-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  9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 319.83, ALogP 3.57, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)no1
InChIKey: TUTZBQOOHFWXOI-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 407.84, ALogP 2.76, HBA 7, HBD 2, PSA 110.53, QED 0.61
Compound (SMILES): CC(C)CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: ZIAXDCVNBNPGNX-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 328.8, ALogP 5.13, HBA 3, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(I)ccc32)CC1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: UDHNEWJHEUFWHY-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  5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 524.79, ALogP 3.65, HBA 4, HBD 2, PSA 70.13, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C(N)=O)CC2)c2ccccc23)cc1C
InChIKey: PMBIASQKKYNLFP-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  8840 nM (pChEMBL 5.053999900817871)
Descriptors: MW 464.55, ALogP 2.43, HBA 8, HBD 1, PSA 123.55, QED 0.49
Compound (SMILES): CN(C(=O)CSc1nc2cc(Cl)ccc2[nH]1)C1CCS(=O)(=O)C1
InChIKey: XVIAZTMMSZCPFE-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  21659 nM (pChEMBL 4.664000034332275)
Descriptors: MW 373.89, ALogP 1.95, HBA 5, HBD 1, PSA 83.13, QED 0.83
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(Cl)cc1
InChIKey: OLFOTTROOHLYKC-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  11244 nM (pChEMBL 4.948999881744385)
Descriptors: MW 397.88, ALogP 1.63, HBA 5, HBD 1, PSA 80.64, QED 0.83
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SC(C(=O)O)c1ccccc1
InChIKey: ABUKUMWSIDVZJQ-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  5810 nM (pChEMBL 5.236000061035156)
Descriptors: MW 420.44, ALogP 5.62, HBA 5, HBD 1, PSA 73.98, QED 0.54
Compound (SMILES): N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1CCC(=O)N1
InChIKey: DKIAGQQFJVDKOO-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  6366 nM (pChEMBL 5.196000099182129)
Descriptors: MW 332.27, ALogP 0.23, HBA 7, HBD 2, PSA 151.43, QED 0.44
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: LDFAJFPHFKEJOI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 476.63, ALogP 3.48, HBA 8, HBD 1, PSA 65.99, QED 0.56
Compound (SMILES): O=C1OC(c2ccccc2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
InChIKey: VPEHKIYQFVOKIE-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  35230 nM (pChEMBL 4.453000068664551)
Descriptors: MW 460.12, ALogP 5.38, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)CN(CCC(=O)O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BSGAEVTZOQPKLG-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  3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 406.42, ALogP 2.25, HBA 6, HBD 1, PSA 134.89, QED 0.38
Compound (SMILES): CC(C)[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1cc2ccccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: JFHBQZGWFYIHKQ-GJFSDDNBSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 459.59, ALogP 3.35, HBA 4, HBD 3, PSA 80.47, QED 0.53
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(/C=C/N3CCCCC3)ccnc21
InChIKey: ZZOIBZBKTUIRIW-UKTHLTGXSA-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 318.38, ALogP 3.31, HBA 4, HBD 0, PSA 50.27, QED 0.73
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: HLEMIPSDPIIRIK-YVJLIMIGSA-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  160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 436.53, ALogP 3.41, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: MAFJHZOPBVAUEU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 329.83, ALogP 3.69, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): COc1cc2cc(NC(C)=O)cc(NCCCO)c2cc1OC
InChIKey: UFRHOFUIMPMQJH-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 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 318.37, ALogP 2.61, HBA 5, HBD 3, PSA 79.82, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3sc(NC(=O)c4ccccc4)nc3c2)cc1
InChIKey: JOXXYSSNPYARAQ-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 423.52, ALogP 4.66, HBA 5, HBD 2, PSA 88.16, QED 0.49
Compound (SMILES): COc1ccccc1-c1cc2nc(-c3ccccc3)cc(N3CCN(C(=O)c4ccco4)CC3)n2n1
InChIKey: KCEINUXVJMDYCM-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 = 5661 nM (pChEMBL 5.25)
Descriptors: MW 479.54, ALogP 4.63, HBA 7, HBD 0, PSA 76.11, QED 0.37
Compound (SMILES): COc1cc(C(=O)NCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)ccc1N.O=C(O)C(F)(F)F
InChIKey: HJZVQBLKBRIVRL-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: PLD2 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 423.52, ALogP 1.44, HBA 6, HBD 3, PSA 99.93, QED 0.61
Compound (SMILES): COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: ZBYDKRSLNBFNGP-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 = 11706 nM (pChEMBL 4.929999828338623)
Descriptors: MW 533.52, ALogP 2.74, HBA 9, HBD 2, PSA 182.45, QED 0.2
Compound (SMILES): Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: PUASELZRLHEPHU-LPYMAVHISA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.41, ALogP 3.35, HBA 3, HBD 3, PSA 86.35, QED 0.47
Compound (SMILES): O=C(NN=Cc1ccccc1O)c1cccc([N+](=O)[O-])c1
InChIKey: RMHSVTCXLRMIRJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.26, ALogP 2.06, HBA 5, HBD 2, PSA 104.83, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(O)nc1
InChIKey: SHOOVLQEMDODGY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 375.45, ALogP 2.52, HBA 5, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): C(=C/c1nc(-c2cc3ccccc3cn2)no1)\c1ccccc1
InChIKey: QXBGBVBKIFMFJD-ZHACJKMWSA-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 299.33, ALogP 4.46, HBA 4, HBD 0, PSA 51.81, QED 0.56
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cnc2ccccc2c1
InChIKey: WJOCDBUFEUKYNI-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: PLD2 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 429.52, ALogP 2.39, HBA 5, HBD 2, PSA 77.57, QED 0.65
Compound (SMILES): CC1=CC(=O)C(Sc2ccc(C)cc2)=CC1=O
InChIKey: MIBWXUPDCBKVJK-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 244.31, ALogP 3.07, HBA 3, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1Br
InChIKey: BGAPFTWWALVYMA-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 356.22, ALogP 4.86, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): Cc1cc(N2CCCCCC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIKey: RZKVLXAWDLIXCE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4): Primary HTS assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: IC50  1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 240.35, ALogP 3.92, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CCOc1cccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)c1
InChIKey: NKHRPDQEZKXVJK-KEBDBYFISA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.45, ALogP 2.12, HBA 11, HBD 2, PSA 146.34, QED 0.34
Compound (SMILES): COc1ccc(Nc2nc(NCc3cccs3)nc3ccsc23)cc1OC
InChIKey: YMBFYSVSIQCXRQ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  11600 nM (pChEMBL 4.935999870300293)
Descriptors: MW 398.51, ALogP 5.13, HBA 8, HBD 2, PSA 68.3, QED 0.45
Compound (SMILES): ON(O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: BQDISBCTBKSOLU-LICLKQGHSA-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 282.3, ALogP 3.2, HBA 5, HBD 4, PSA 83.88, QED 0.44
Compound (SMILES): CCOc1cc(/C=C(/C#N)c2nc(-c3ccc(C)cc3)no2)cc(Cl)c1O
InChIKey: UIHDCUCMRNIWKT-NVNXTCNLSA-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 381.82, ALogP 4.87, HBA 6, HBD 1, PSA 92.17, QED 0.63
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: IPNKZNDDUSKIPF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 = 233.3 nM (pChEMBL 6.630000114440918)
Descriptors: MW 429.5, ALogP 2.49, HBA 6, HBD 2, PSA 124.52, QED 0.57
Compound (SMILES): Fc1cc(C(F)(F)F)ccc1-c1nc(/C=C/c2ccccc2)no1
InChIKey: IIVFHJKCTKBYNB-RMKNXTFCSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 334.27, ALogP 5.06, HBA 3, HBD 0, PSA 38.92, QED 0.63
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4cn[nH]c4c3)n2)c1
InChIKey: WUJUMXFZYYLJKH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by bioluminescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(OC(F)(F)F)cc3)sc2c1
InChIKey: ZAARCVRRBFCRLA-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 416.4, ALogP 3.85, HBA 6, HBD 1, PSA 85.36, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)no1
InChIKey: TUTZBQOOHFWXOI-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 407.84, ALogP 2.76, HBA 7, HBD 2, PSA 110.53, QED 0.61
Compound (SMILES): CC(C)CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: ZIAXDCVNBNPGNX-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 328.8, ALogP 5.13, HBA 3, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1CCC(=O)N1
InChIKey: DKIAGQQFJVDKOO-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  35878 nM (pChEMBL 4.445000171661377)
Descriptors: MW 332.27, ALogP 0.23, HBA 7, HBD 2, PSA 151.43, QED 0.44
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: LDFAJFPHFKEJOI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 476.63, ALogP 3.48, HBA 8, HBD 1, PSA 65.99, QED 0.56
Compound (SMILES): O=C1OC(c2ccccc2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
InChIKey: VPEHKIYQFVOKIE-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2966 nM (pChEMBL 5.53000020980835)
Descriptors: MW 460.12, ALogP 5.38, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(/C=C/N3CCCCC3)ccnc21
InChIKey: ZZOIBZBKTUIRIW-UKTHLTGXSA-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 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 318.38, ALogP 3.31, HBA 4, HBD 0, PSA 50.27, QED 0.73
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: HLEMIPSDPIIRIK-YVJLIMIGSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: PLD2 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  9075 nM (pChEMBL 5.041999816894531)
Descriptors: MW 436.53, ALogP 3.41, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): COc1cc2cc(NC(C)=O)cc(NCCCO)c2cc1OC
InChIKey: UFRHOFUIMPMQJH-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 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 318.37, ALogP 2.61, HBA 5, HBD 3, PSA 79.82, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3sc(NC(=O)c4ccccc4)nc3c2)cc1
InChIKey: JOXXYSSNPYARAQ-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 423.52, ALogP 4.66, HBA 5, HBD 2, PSA 88.16, QED 0.49
Compound (SMILES): COc1ccccc1-c1cc2nc(-c3ccccc3)cc(N3CCN(C(=O)c4ccco4)CC3)n2n1
InChIKey: KCEINUXVJMDYCM-UHFFFAOYSA-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 = 10332 nM (pChEMBL 4.989999771118164)
Descriptors: MW 479.54, ALogP 4.63, HBA 7, HBD 0, PSA 76.11, QED 0.37
Compound (SMILES): COc1cc(C(=O)NCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)ccc1N.O=C(O)C(F)(F)F
InChIKey: HJZVQBLKBRIVRL-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  5900 nM (pChEMBL 5.229000091552734)
Descriptors: MW 423.52, ALogP 1.44, HBA 6, HBD 3, PSA 99.93, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: PUASELZRLHEPHU-LPYMAVHISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.41, ALogP 3.35, HBA 3, HBD 3, PSA 86.35, QED 0.47
Compound (SMILES): O=C(NN=Cc1ccccc1O)c1cccc([N+](=O)[O-])c1
InChIKey: RMHSVTCXLRMIRJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the Lymphoid Phosphatase (PTPN22) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 285.26, ALogP 2.06, HBA 5, HBD 2, PSA 104.83, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(O)nc1
InChIKey: SHOOVLQEMDODGY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 375.45, ALogP 2.52, HBA 5, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): C(=C/c1nc(-c2cc3ccccc3cn2)no1)\c1ccccc1
InChIKey: QXBGBVBKIFMFJD-ZHACJKMWSA-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 299.33, ALogP 4.46, HBA 4, HBD 0, PSA 51.81, QED 0.56
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cnc2ccccc2c1
InChIKey: WJOCDBUFEUKYNI-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  1900 nM (pChEMBL 5.7210001945495605)
Descriptors: MW 429.52, ALogP 2.39, HBA 5, HBD 2, PSA 77.57, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1Br
InChIKey: BGAPFTWWALVYMA-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 356.22, ALogP 4.86, HBA 2, HBD 1, PSA 38.33, QED 0.73