lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C/c2noc(-c3ccccc3O)n2)ccc1OCC(=O)O
InChIKey: ZLNTWZWRJFLWCV-VQHVLOKHSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 368.35, ALogP 3.08, HBA 7, HBD 2, PSA 114.91, QED 0.65
Compound (SMILES): CCC(C)CCN1C(N(C)C)=NC[C@@H]1CC(C)C
InChIKey: AXERVDKDLITTAA-KZUDCZAMSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 253.43, ALogP 3.07, HBA 3, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): Nc1ccc(/C=C/c2ccc3ncccc3c2)cc1
InChIKey: RQJHZUPUOIVGNP-ONEGZZNKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.31, ALogP 3.99, HBA 2, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): COc1cc(Cl)cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1O
InChIKey: RYOLLVLXNYCIPC-WSVATBPTSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 348.74, ALogP 2.55, HBA 6, HBD 2, PSA 89.38, QED 0.65
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3csc4ccccc34)sc2c1
InChIKey: UQSGBQKVRZDCNY-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 366.51, ALogP 6.11, HBA 4, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): Cc1ccccc1N1C(=O)c2ccccc2C1Nc1ccc(Br)cc1
InChIKey: QAFNBJDYAGBSQT-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 393.28, ALogP 5.53, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1S(=O)(=O)N(C)C
InChIKey: KOVYOKIQKOITRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  684.99 nM (pChEMBL 6.164000034332275)
Descriptors: MW 417.54, ALogP 1.4, HBA 6, HBD 1, PSA 85.85, QED 0.76
Compound (SMILES): Cc1cc2oc(C(=O)NCC(c3ccco3)N3CCCC3)c(C)c2cc1C
InChIKey: ZEBKKIOLKCHHJO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 366.46, ALogP 4.52, HBA 4, HBD 1, PSA 58.62, QED 0.72
Compound (SMILES): COc1cc(C(=O)Nc2ccccc2F)ccc1OCc1ccc(Cl)cc1
InChIKey: GPEUIWYADYDNAT-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 385.82, ALogP 5.32, HBA 3, HBD 1, PSA 47.56, QED 0.62
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: RMNWRBZETIXTCJ-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 15935 nM (pChEMBL 4.800000190734863)
Descriptors: MW 511.88, ALogP 3.58, HBA 5, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc1
InChIKey: BIDZLDPZFHAHJN-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 362.43, ALogP 3.98, HBA 3, HBD 3, PSA 86.35, QED 0.46
Compound (SMILES): COc1cc(OC)cc(-c2noc(/C=C/c3ccccc3Cl)n2)c1
InChIKey: IZEYKDVNMGVQJH-BQYQJAHWSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 342.78, ALogP 4.58, HBA 5, HBD 0, PSA 57.38, QED 0.68
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIKey: ALQPUAZORGBAJA-RSAXXLAASA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.47, ALogP 3.8, HBA 4, HBD 2, PSA 70.13, QED 0.63
Compound (SMILES): COCCCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(\C#N)C(=O)NCCOC
InChIKey: STQJBAYKROBKRZ-HSMGORCGSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 467.49, ALogP 0.81, HBA 8, HBD 1, PSA 102.58, QED 0.49
Compound (SMILES): COCCn1c2nc(=O)n(-c3ccccc3)c(=O)c-2nc2ccccc21
InChIKey: VBIVGEJXWFOZBG-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 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 348.36, ALogP 1.69, HBA 7, HBD 0, PSA 79.01, QED 0.52
Compound (SMILES): COc1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1
InChIKey: CMLRXYAQDKJATD-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  6001 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 339.35, ALogP 2.45, HBA 7, HBD 1, PSA 86.47, QED 0.67
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCc1ccccc1
InChIKey: BSZDSEMSNHXVRW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 490.65, ALogP 3.87, HBA 8, HBD 1, PSA 65.99, QED 0.54
Compound (SMILES): CSCCC1NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)C1=O
InChIKey: SQFOJFJSLSNIAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 490.99, ALogP 0.97, HBA 7, HBD 2, PSA 125.12, QED 0.52
Compound (SMILES): OC(c1cc(Cl)cc(Cl)c1)c1nc(-c2ccccc2F)c[nH]1
InChIKey: JQXXKYVSDBKJAR-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  6328 nM (pChEMBL 5.198999881744385)
Descriptors: MW 337.18, ALogP 4.6, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@@H]2O[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: RTATXGUCZHCSNG-BCUAHVTGSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 594.52, ALogP -1.39, HBA 15, HBD 9, PSA 249.2, QED 0.16
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(N3CCc4ccccc4C3)nc(=O)n1CC2
InChIKey: AUZDIEKLVOOHRY-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 = 65700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 389.46, ALogP 3.05, HBA 6, HBD 0, PSA 56.59, QED 0.69
Compound (SMILES): COc1ccc(Oc2c(OC)cc(NCc3ccc(CN)cc3)c3ncccc23)cc1.O=C(O)/C=C/C(=O)O
InChIKey: PHTXWHVZQKYWJJ-WLHGVMLRSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  7550 nM (pChEMBL 5.122000217437744)
Descriptors: MW 415.49, ALogP 5.12, HBA 6, HBD 2, PSA 78.63, QED 0.42
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: GKYHGVLVIJURKG-BDQAORGHSA-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  690 nM (pChEMBL 6.160999774932861)
Descriptors: MW 442.56, ALogP 3.39, HBA 4, HBD 2, PSA 64.68, QED 0.64
Compound (SMILES): C#CCN(C[C@@H]1[C@@H](OC(=O)NCCCCCC)[C@@H](OC(=O)NCCCCCC)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1
InChIKey: RKYRTIPYMUVMSM-CKIYMEHHSA-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 = 4096 nM (pChEMBL 5.389999866485596)
Descriptors: MW 673.83, ALogP 3.55, HBA 10, HBD 2, PSA 158.04, QED 0.19
Compound (SMILES): Nc1ccc2c(c1)-c1ccc(F)cc1C2=O
InChIKey: AYSCNZVRTTWOHG-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  19400 nM (pChEMBL 4.711999893188477)
Descriptors: MW 213.21, ALogP 2.62, HBA 2, HBD 1, PSA 43.09, QED 0.58
Compound (SMILES): Cc1cc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n2c2ccccc12
InChIKey: QDRBOCNRSYJPQY-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 495.63, ALogP 4.1, HBA 7, HBD 1, PSA 96.67, QED 0.4
Compound (SMILES): COC(=O)c1ccc(C)cc1C1CN=NC12Cc1cc(C)ccc1C2=O
InChIKey: NKARWVSZUPOVCS-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  13900 nM (pChEMBL 4.85699987411499)
Descriptors: MW 348.4, ALogP 3.82, HBA 5, HBD 0, PSA 68.09, QED 0.77
Compound (SMILES): COc1ccc(NC2c3ccccc3C(=O)N2c2ccccc2C)cc1
InChIKey: HDCGFUARIURHJW-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 344.41, ALogP 4.77, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)CC2)c1C
InChIKey: ZBFYPBHELYNALH-MDZDMXLPSA-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 = 8392 nM (pChEMBL 5.079999923706055)
Descriptors: MW 404.54, ALogP 2.64, HBA 6, HBD 0, PSA 69.89, QED 0.76
Compound (SMILES): O=C1CCC/C(=N/NC(=O)c2cc(NS(=O)(=O)c3cccs3)cc(NS(=O)(=O)c3cccs3)c2)C1
InChIKey: IIZGVBUBKQFTED-JCMHNJIXSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 552.68, ALogP 3.64, HBA 9, HBD 3, PSA 150.87, QED 0.36
Compound (SMILES): C/C=C(\C)C(=O)OC1[C@H](OC(C)=O)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CCC3(C)[C@]1(C)C[C@H]2O
InChIKey: AXNVHPCVMSNXNP-YSYFQUGBSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of the CCR6 receptor using a CXCR5 receptor luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159, AID540334]
Measurement: IC50 = 9456 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1131.27
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2N(C)C)cn2c(-c3ccc(F)c(Cl)c3)cnc12
InChIKey: VYYUELHHWGUFLI-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 422.89, ALogP 5.49, HBA 4, HBD 1, PSA 49.64, QED 0.47
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(I)ccc32)CC1)NC(=O)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: MIZCZACYTNFNBF-UQKRIMTDSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  16 nM (pChEMBL 7.796000003814697)
Descriptors: MW 538.82, ALogP 4.04, HBA 4, HBD 2, PSA 70.13, QED 0.48
Compound (SMILES): O=C(NCCN1CCC(C(=O)NCCc2ccccn2)CC1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NHVZSLIRKYRWMU-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 430.55, ALogP 3.04, HBA 4, HBD 2, PSA 74.33, QED 0.58
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: KEIQHZGKKKIWMH-UQKRIMTDSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  43 nM (pChEMBL 7.367000102996826)
Descriptors: MW 430.91, ALogP 3.58, HBA 4, HBD 2, PSA 70.13, QED 0.65
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: ZCFXIPSPKDGCHW-LICLKQGHSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 344.33, ALogP 2.69, HBA 6, HBD 2, PSA 126.84, QED 0.45
Compound (SMILES): COc1ccccc1Cc1c(-c2cccc(Cl)c2)nc2ccc(Br)cn12
InChIKey: PQVPKSOAEMAHQP-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.73, ALogP 6.02, HBA 3, HBD 0, PSA 26.53, QED 0.4
Compound (SMILES): Clc1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: UQSCNYAHUAZDFV-ZVHZXABRSA-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 359.86, ALogP 5.79, HBA 3, HBD 1, PSA 29.32, QED 0.35
Compound (SMILES): O=C(Nc1cccc(OC(F)(F)F)c1)C1Cc2c(-c3ccc4c(c3)OCO4)ccnc2O1
InChIKey: MPWVSHJQQOVLBS-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  3187 nM (pChEMBL 5.497000217437744)
Descriptors: MW 444.37, ALogP 4.32, HBA 6, HBD 1, PSA 78.91, QED 0.65
Compound (SMILES): Oc1ccccc1-c1nc(-c2ccccc2)no1
InChIKey: VNCIJMRFIRKERM-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 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 238.25, ALogP 3.11, HBA 4, HBD 1, PSA 59.15, QED 0.74
Compound (SMILES): CCOc1cncc(/C=C/CCNC)c1
InChIKey: HFZDMKMXPGRKCK-GQCTYLIASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3s2)cc1
InChIKey: DJSUQGWXSNZBAV-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 = 84400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 330.84, ALogP 5.36, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): Cc1ccccc1N1C(=O)c2ccccc2C1Nc1ccc(Cl)cc1
InChIKey: LRSHQLKWDLSZQQ-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 348.83, ALogP 5.42, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): Brc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1
InChIKey: WPEOBCLNAFCBSB-IZZDOVSWSA-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 327.18, ALogP 4.67, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): CCc1ccc2nc(N3CCCCCC3)cc(C)c2c1.O=C(O)C(F)(F)F
InChIKey: LBRGYTYTAUVQNI-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  7370 nM (pChEMBL 5.132999897003174)
Descriptors: MW 268.4, ALogP 4.49, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: INGUMVZZOPPYIJ-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  6470 nM (pChEMBL 5.189000129699707)
Descriptors: MW 354.39, ALogP 4.06, HBA 4, HBD 1, PSA 89.31, QED 0.55
Compound (SMILES): COc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)c(F)c1
InChIKey: ZIJGQNSQFXCOPF-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 Powderset1. (Class of assay: confirmatory) 
Measurement: EC50 = 5418 nM (pChEMBL 5.269999980926514)
Descriptors: MW 412.51, ALogP 4.11, HBA 4, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): Cc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)NCC4CCCO4)c3)sc2c1
InChIKey: AQXRXRMLNFXZQK-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 431.54, ALogP 3.31, HBA 6, HBD 2, PSA 97.39, QED 0.62
Compound (SMILES): Cc1cc(C)c2c(n1)NCCC2
InChIKey: DXIRHDQUVVQLGI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 (unknown origin) by AlphaScreen assay
Measurement: EC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 162.24, ALogP 2.06, HBA 2, HBD 1, PSA 24.92, QED 0.63
Compound (SMILES): Cc1csc(C(=O)Nc2nc3ccccc3s2)c1
InChIKey: WNPHMRNBAFYITQ-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.37, ALogP 3.92, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Nn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIKey: PKTOLJZCUIVPGI-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  67046 nM (pChEMBL 4.173999786376953)
Descriptors: MW 253.35, ALogP 1.71, HBA 5, HBD 2, PSA 63.81, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1
InChIKey: CVBMRBHBZOHUCX-REZTVBANSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.23, ALogP 3.93, HBA 5, HBD 3, PSA 99.79, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)cc1Cl
InChIKey: JOWVIORRJKMKLQ-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  35889 nM (pChEMBL 4.445000171661377)
Descriptors: MW 372.81, ALogP 3.55, HBA 4, HBD 2, PSA 80.42, QED 0.65
Compound (SMILES): COc1cc(/C=C/c2noc(-c3ccccc3O)n2)ccc1OCC(=O)O
InChIKey: ZLNTWZWRJFLWCV-VQHVLOKHSA-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 368.35, ALogP 3.08, HBA 7, HBD 2, PSA 114.91, QED 0.65
Compound (SMILES): Nc1ccc(/C=C/c2ccc3ncccc3c2)cc1
InChIKey: RQJHZUPUOIVGNP-ONEGZZNKSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 246.31, ALogP 3.99, HBA 2, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): COc1cc(Cl)cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1O
InChIKey: RYOLLVLXNYCIPC-WSVATBPTSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.74, ALogP 2.55, HBA 6, HBD 2, PSA 89.38, QED 0.65
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3csc4ccccc34)sc2c1
InChIKey: UQSGBQKVRZDCNY-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 366.51, ALogP 6.11, HBA 4, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): Cc1cc2oc(C(=O)NCC(c3ccco3)N3CCCC3)c(C)c2cc1C
InChIKey: ZEBKKIOLKCHHJO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 366.46, ALogP 4.52, HBA 4, HBD 1, PSA 58.62, QED 0.72
Compound (SMILES): COc1cc(C(=O)Nc2ccccc2F)ccc1OCc1ccc(Cl)cc1
InChIKey: GPEUIWYADYDNAT-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 385.82, ALogP 5.32, HBA 3, HBD 1, PSA 47.56, QED 0.62
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: RMNWRBZETIXTCJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10400 nM (pChEMBL 4.982999801635742)
Descriptors: MW 511.88, ALogP 3.58, HBA 5, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc1
InChIKey: BIDZLDPZFHAHJN-LPYMAVHISA-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 362.43, ALogP 3.98, HBA 3, HBD 3, PSA 86.35, QED 0.46
Compound (SMILES): COc1cc(OC)cc(-c2noc(/C=C/c3ccccc3Cl)n2)c1
InChIKey: IZEYKDVNMGVQJH-BQYQJAHWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 342.78, ALogP 4.58, HBA 5, HBD 0, PSA 57.38, QED 0.68
Compound (SMILES): COCCn1c2nc(=O)n(-c3ccccc3)c(=O)c-2nc2ccccc21
InChIKey: VBIVGEJXWFOZBG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 12730 nM (pChEMBL 4.889999866485596)
Descriptors: MW 348.36, ALogP 1.69, HBA 7, HBD 0, PSA 79.01, QED 0.52
Compound (SMILES): CSCCC1NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)C1=O
InChIKey: SQFOJFJSLSNIAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 490.99, ALogP 0.97, HBA 7, HBD 2, PSA 125.12, QED 0.52
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@@H]2O[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: RTATXGUCZHCSNG-BCUAHVTGSA-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  3510 nM (pChEMBL 5.454999923706055)
Descriptors: MW 594.52, ALogP -1.39, HBA 15, HBD 9, PSA 249.2, QED 0.16
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(N3CCc4ccccc4C3)nc(=O)n1CC2
InChIKey: AUZDIEKLVOOHRY-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 389.46, ALogP 3.05, HBA 6, HBD 0, PSA 56.59, QED 0.69
Compound (SMILES): COc1ccc(Oc2c(OC)cc(NCc3ccc(CN)cc3)c3ncccc23)cc1.O=C(O)/C=C/C(=O)O
InChIKey: PHTXWHVZQKYWJJ-WLHGVMLRSA-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  41300 nM (pChEMBL 4.383999824523926)
Descriptors: MW 415.49, ALogP 5.12, HBA 6, HBD 2, PSA 78.63, QED 0.42
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: GKYHGVLVIJURKG-BDQAORGHSA-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  235 nM (pChEMBL 6.629000186920166)
Descriptors: MW 442.56, ALogP 3.39, HBA 4, HBD 2, PSA 64.68, QED 0.64
Compound (SMILES): C#CCN(C[C@@H]1[C@@H](OC(=O)NCCCCCC)[C@@H](OC(=O)NCCCCCC)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1
InChIKey: RKYRTIPYMUVMSM-CKIYMEHHSA-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  5990 nM (pChEMBL 5.2230000495910645)
Descriptors: MW 673.83, ALogP 3.55, HBA 10, HBD 2, PSA 158.04, QED 0.19
Compound (SMILES): COC(=O)c1ccc(C)cc1C1CN=NC12Cc1cc(C)ccc1C2=O
InChIKey: NKARWVSZUPOVCS-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 in a Caspase-3 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 348.4, ALogP 3.82, HBA 5, HBD 0, PSA 68.09, QED 0.77
Compound (SMILES): O=C1CCC/C(=N/NC(=O)c2cc(NS(=O)(=O)c3cccs3)cc(NS(=O)(=O)c3cccs3)c2)C1
InChIKey: IIZGVBUBKQFTED-JCMHNJIXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 552.68, ALogP 3.64, HBA 9, HBD 3, PSA 150.87, QED 0.36
Compound (SMILES): C/C=C(\C)C(=O)OC1[C@H](OC(C)=O)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CCC3(C)[C@]1(C)C[C@H]2O
InChIKey: AXNVHPCVMSNXNP-YSYFQUGBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of the CCR6 receptor using an APJ receptor luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 1131.27
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2N(C)C)cn2c(-c3ccc(F)c(Cl)c3)cnc12
InChIKey: VYYUELHHWGUFLI-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 > 89184 nM (pChEMBL 4.050000190734863)
Descriptors: MW 422.89, ALogP 5.49, HBA 4, HBD 1, PSA 49.64, QED 0.47
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: ZCFXIPSPKDGCHW-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.33, ALogP 2.69, HBA 6, HBD 2, PSA 126.84, QED 0.45
Compound (SMILES): COc1ccccc1Cc1c(-c2cccc(Cl)c2)nc2ccc(Br)cn12
InChIKey: PQVPKSOAEMAHQP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.73, ALogP 6.02, HBA 3, HBD 0, PSA 26.53, QED 0.4
Compound (SMILES): Clc1ccc(N/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: UQSCNYAHUAZDFV-ZVHZXABRSA-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 359.86, ALogP 5.79, HBA 3, HBD 1, PSA 29.32, QED 0.35
Compound (SMILES): Oc1ccccc1-c1nc(-c2ccccc2)no1
InChIKey: VNCIJMRFIRKERM-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 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 238.25, ALogP 3.11, HBA 4, HBD 1, PSA 59.15, QED 0.74
Compound (SMILES): CCOc1cncc(/C=C/CCNC)c1
InChIKey: HFZDMKMXPGRKCK-GQCTYLIASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 206.29, ALogP 2.1, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3s2)cc1
InChIKey: DJSUQGWXSNZBAV-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 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 330.84, ALogP 5.36, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): Brc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1
InChIKey: WPEOBCLNAFCBSB-IZZDOVSWSA-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 327.18, ALogP 4.67, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): Cc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)NCC4CCCO4)c3)sc2c1
InChIKey: AQXRXRMLNFXZQK-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 431.54, ALogP 3.31, HBA 6, HBD 2, PSA 97.39, QED 0.62
Compound (SMILES): Cc1csc(C(=O)Nc2nc3ccccc3s2)c1
InChIKey: WNPHMRNBAFYITQ-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 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 274.37, ALogP 3.92, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Nn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIKey: PKTOLJZCUIVPGI-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  67046 nM (pChEMBL 4.173999786376953)
Descriptors: MW 253.35, ALogP 1.71, HBA 5, HBD 2, PSA 63.81, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1
InChIKey: CVBMRBHBZOHUCX-REZTVBANSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 385.23, ALogP 3.93, HBA 5, HBD 3, PSA 99.79, QED 0.32
Compound (SMILES): COc1cc(/C=C/c2noc(-c3ccccc3O)n2)ccc1OCC(=O)O
InChIKey: ZLNTWZWRJFLWCV-VQHVLOKHSA-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 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 368.35, ALogP 3.08, HBA 7, HBD 2, PSA 114.91, QED 0.65
Compound (SMILES): Nc1ccc(/C=C/c2ccc3ncccc3c2)cc1
InChIKey: RQJHZUPUOIVGNP-ONEGZZNKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.31, ALogP 3.99, HBA 2, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): COc1cc(Cl)cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1O
InChIKey: RYOLLVLXNYCIPC-WSVATBPTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.74, ALogP 2.55, HBA 6, HBD 2, PSA 89.38, QED 0.65
Compound (SMILES): CCCCc1ccc2nc(NC(=O)c3csc4ccccc34)sc2c1
InChIKey: UQSGBQKVRZDCNY-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 366.51, ALogP 6.11, HBA 4, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): COc1cc(C(=O)Nc2ccccc2F)ccc1OCc1ccc(Cl)cc1
InChIKey: GPEUIWYADYDNAT-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 385.82, ALogP 5.32, HBA 3, HBD 1, PSA 47.56, QED 0.62
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: RMNWRBZETIXTCJ-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  11300 nM (pChEMBL 4.947000026702881)
Descriptors: MW 511.88, ALogP 3.58, HBA 5, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cc1
InChIKey: BIDZLDPZFHAHJN-LPYMAVHISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 362.43, ALogP 3.98, HBA 3, HBD 3, PSA 86.35, QED 0.46
Compound (SMILES): COc1cc(OC)cc(-c2noc(/C=C/c3ccccc3Cl)n2)c1
InChIKey: IZEYKDVNMGVQJH-BQYQJAHWSA-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 342.78, ALogP 4.58, HBA 5, HBD 0, PSA 57.38, QED 0.68
Compound (SMILES): COCCn1c2nc(=O)n(-c3ccccc3)c(=O)c-2nc2ccccc21
InChIKey: VBIVGEJXWFOZBG-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 348.36, ALogP 1.69, HBA 7, HBD 0, PSA 79.01, QED 0.52