lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(NC(=O)Nc2nc(C(N)Cc3ccc(C(F)(F)F)cc3)cs2)cc(OC)c1OC
InChIKey: GQHGCXPQNXAETL-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 > 89201 nM (pChEMBL 4.050000190734863)
Descriptors: MW 496.51, ALogP 5.07, HBA 7, HBD 3, PSA 107.73, QED 0.4
Compound (SMILES): Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCC3)C2=S)cc1
InChIKey: ROVGVQKXMAMTLO-DBKYYFATSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69502 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 712.04, ALogP 6.37, HBA 5, HBD 3, PSA 65.45, QED 0.18
Compound (SMILES): Fc1ccc(/C=C/c2nc(-c3ccccc3)no2)cc1
InChIKey: AXEUKKRECLPMFL-DHZHZOJOSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 266.28, ALogP 4.05, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc2[nH]cc(/C=N/NC(=S)Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: DMOAENIHGHCOIS-VULFUBBASA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 510.06, ALogP 5.09, HBA 4, HBD 3, PSA 89.59, QED 0.21
Compound (SMILES): N#Cc1ccsc1NC(=O)c1ccc2ncsc2c1
InChIKey: XGMIFUHXBHIWCS-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 285.35, ALogP 3.48, HBA 5, HBD 1, PSA 65.78, QED 0.78
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(C(=O)N(C)C)c2)cn2c(-c3ccc(F)c(Cl)c3)cnc12
InChIKey: CLALMSJFNRNQRA-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 > 89188 nM (pChEMBL 4.050000190734863)
Descriptors: MW 450.9, ALogP 5.12, HBA 4, HBD 1, PSA 66.71, QED 0.47
Compound (SMILES): CN(C)c1ccc(C=Cc2ccnc3c(O)cccc23)cc1
InChIKey: OSSROFZTGSSYNR-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 10523 nM (pChEMBL 4.980000019073486)
Descriptors: MW 290.37, ALogP 4.18, HBA 3, HBD 1, PSA 36.36, QED 0.79
Compound (SMILES): CN(C)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIKey: QMNXYQSWARZBQR-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 326.78, ALogP 3.76, HBA 2, HBD 1, PSA 53.17, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(/C=C2\C=C(C(O)c3ccc(NC(C)=O)cc3)c3ccccc32)cc1
InChIKey: VWJRNRDWCVUIOR-RCCKNPSSSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HL-60 cells incubated for 96 hrs by TRAP-PCR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 5.27, HBA 3, HBD 3, PSA 78.43, QED 0.52
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(C(CCc2ccccc2)c2nnnn2-c2ccc3c(c2)OCCO3)CC1
InChIKey: ZEYXPAMFFONSNY-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 537.62, ALogP 4.5, HBA 10, HBD 1, PSA 103.35, QED 0.32
Compound (SMILES): COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(c2ccccn2)CC1
InChIKey: NZNQLLYFUKYWPF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92544 nM (pChEMBL 4.033999919891357)
Descriptors: MW 385.46, ALogP 1.85, HBA 7, HBD 1, PSA 75.13, QED 0.7
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIKey: XHFHCXFXISBJEL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 369.89, ALogP 3.23, HBA 4, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1cc2ccccc2s1
InChIKey: REVZYRDPYGXHCC-INIZCTEOSA-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  2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 434.57, ALogP 4, HBA 5, HBD 2, PSA 70.13, QED 0.5
Compound (SMILES): CN(C)c1ccc(C=Cc2nccc3ccccc23)cc1
InChIKey: SZIQJAQQBGULIE-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: PubChem BioAssay. S100A4: HTS Measured in Biochemical System Using Plate Reader - 7045-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 274.37, ALogP 4.47, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CCOc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCC(C)CC1
InChIKey: YHOJEDMEPQJUIJ-FSJBWODESA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 alpha Activity Measured in Biochemical System Using Microfluidics - 2063-06_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 453.51, ALogP 1.63, HBA 11, HBD 2, PSA 149.58, QED 0.38
Compound (SMILES): CCc1nc2ccc(F)cc2c(C(=O)NC2CCCCC2C)c1C
InChIKey: WEKTWUWLWLMTRG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  635.93 nM (pChEMBL 6.197000026702881)
Descriptors: MW 328.43, ALogP 4.55, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCCO4)n2)cc1Cl
InChIKey: INAVVYMHODCJNF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.25, ALogP 4.83, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: ILGJOYTVNFAJKP-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 535.19, ALogP 6.26, HBA 5, HBD 2, PSA 118.41, QED 0.29
Compound (SMILES): NC(c1csc(NC(=O)Nc2cccc(Cl)c2)n1)C1CCCCC1
InChIKey: QSJGUZXUCAPLTE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89214 nM (pChEMBL 4.050000190734863)
Descriptors: MW 364.9, ALogP 5.02, HBA 4, HBD 3, PSA 80.04, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc2c(c1)OC(C(=O)N/N=C\c1ccccn1)CO2
InChIKey: JDJGSIZJBSTISP-NHDPSOOVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 339.4, ALogP 2.67, HBA 5, HBD 1, PSA 72.81, QED 0.69
Compound (SMILES): COc1ccc(OC)c(N(CCN2C(=O)c3ccccc3C2=O)C(=O)CCl)c1
InChIKey: CYEOPLVNUGTVGD-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 402.83, ALogP 2.57, HBA 5, HBD 0, PSA 76.15, QED 0.53
Compound (SMILES): COc1ccc2ccc3ccc(OC)c(OC(C)=O)c3c2c1
InChIKey: RIUJHBDYSWDQNC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 296.32, ALogP 3.94, HBA 4, HBD 0, PSA 44.76, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1
InChIKey: WZCZYJLASLVTGU-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 457.56, ALogP 3.86, HBA 6, HBD 2, PSA 88.91, QED 0.33
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2c(C)noc2C)cc1
InChIKey: ANLWSXWQQNNBCU-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.35, ALogP 2.65, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): CCCc1c(C(=O)N/N=C(\C)c2ccccn2)nnn1-c1nonc1N
InChIKey: VYMVLYIRPGCBAS-GIJQJNRQSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.36, ALogP 0.73, HBA 10, HBD 2, PSA 150, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(SCCC(=O)O)c(O)c3ccccc23)cc1
InChIKey: APEFQZVHQYCSTG-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 417.51, ALogP 4.22, HBA 5, HBD 3, PSA 103.7, QED 0.39
Compound (SMILES): COc1cncc(-c2cnc3sc(NCCc4ccccn4)nn23)c1
InChIKey: ZJYMAAWQZNWJJG-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 352.42, ALogP 2.91, HBA 8, HBD 1, PSA 77.23, QED 0.57
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c[nH]c2ccccc12
InChIKey: NTQBCZPFTAELGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as CP55940-induced cAMP level by hit-hunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.58, HBA 2, HBD 1, PSA 58.93, QED 0.58
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1
InChIKey: CTSNHMQGVWXIEG-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 > 91157 nM (pChEMBL 4.039999961853027)
Descriptors: MW 334.79, ALogP 2.67, HBA 5, HBD 2, PSA 97.97, QED 0.72
Compound (SMILES): CN(C)c1cc(NN=Cc2ccco2)nc(N(C)C)n1
InChIKey: CNYBDQYBKLTMQK-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 274.33, ALogP 1.65, HBA 7, HBD 1, PSA 69.79, QED 0.66
Compound (SMILES): COc1ccc(C=C2CCc3ccccc3C2=O)cc1
InChIKey: QYTJDCMWDKBJFO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67595 nM (pChEMBL 4.170000076293945)
Descriptors: MW 264.32, ALogP 3.91, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC(=O)NC(=O)OCC)=C(C#N)C1c1cccnc1
InChIKey: ITXCAGBYQIGJMI-LVZFUZTISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 442.5, ALogP 3.35, HBA 9, HBD 2, PSA 133.9, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)N2CCCC2)cc1
InChIKey: WULSRRUSRPOURJ-JWGURIENSA-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  1580 nM (pChEMBL 5.801000118255615)
Descriptors: MW 480.59, ALogP 3, HBA 5, HBD 1, PSA 91.72, QED 0.55
Compound (SMILES): COc1cc(OC)cc(-c2nc(/C=C/c3ccccc3)no2)c1
InChIKey: ARYHJBYBIWXGDE-CMDGGOBGSA-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 308.34, ALogP 3.92, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): CN(C)CCCNc1nc2cc(-c3ccc(F)cc3)sc2c(=O)n1C
InChIKey: SGTYLTCIANIYFB-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  33790 nM (pChEMBL 4.4710001945495605)
Descriptors: MW 360.46, ALogP 3.16, HBA 6, HBD 1, PSA 50.16, QED 0.69
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NCc1cccc(F)c1
InChIKey: MPMIVYRDVLZBTA-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  1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 411.48, ALogP 2.61, HBA 4, HBD 3, PSA 82.16, QED 0.58
Compound (SMILES): OC[C@@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c(NC4CCC4)ncnc32)O1
InChIKey: ZSBAVHLUFCKSFU-BJKOFHAPSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 = 64124 nM (pChEMBL 4.190000057220459)
Descriptors: MW 470.58, ALogP 3.85, HBA 8, HBD 2, PSA 88.33, QED 0.42
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccccc3)c2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1
InChIKey: ORCUQVZUTYUDHO-OWOAZTCBSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HDL Counter Assay: 3/24 Cytotox Measured in Cell-Based System Using Plate Reader - 2085-02_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 66451 nM (pChEMBL 4.179999828338623)
Descriptors: MW 585.53, ALogP 5.99, HBA 5, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): OC(c1cc(F)cc(Cl)c1)c1nc(-c2ccc3ccccc3c2)c[nH]1
InChIKey: KUVNZUXWVQZCDJ-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  1464 nM (pChEMBL 5.834000110626221)
Descriptors: MW 352.8, ALogP 5.1, HBA 2, HBD 2, PSA 48.91, QED 0.54
Compound (SMILES): CC(=O)NC1C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIKey: MKBGYFXAGRYPIX-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 314.77, ALogP 3.06, HBA 2, HBD 1, PSA 49.41, QED 0.95
Compound (SMILES): C=C(C)c1nc(Oc2ccccc2)nc(Oc2ccccc2)n1
InChIKey: TUHFYDGLBUXMEC-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 305.34, ALogP 4.49, HBA 5, HBD 0, PSA 57.13, QED 0.69
Compound (SMILES): CC1(Cc2ccc(OC(F)(F)F)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc21
InChIKey: KNGKIHNYFTWZAF-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 405.29, ALogP 4.94, HBA 3, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1C(=O)CC(C)(C)C2N=[N+]=[N-]
InChIKey: SQPVYAMHTRZYEI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.33, ALogP 3.54, HBA 5, HBD 0, PSA 96.54, QED 0.48
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)Cc1nnc(N)s1
InChIKey: LUODZMUZNLOGRQ-FRKPEAEDSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 314.37, ALogP 1.6, HBA 6, HBD 3, PSA 109.05, QED 0.5
Compound (SMILES): CCCCOC(=O)C1C(C)=Nc2ncnn2C1c1cccc(OC)c1OC
InChIKey: XEGGZNIJBOUOJD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 alpha Activity Measured in Biochemical System Using Microfluidics - 2063-06_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 989 nM (pChEMBL 6)
Descriptors: MW 372.43, ALogP 2.95, HBA 8, HBD 0, PSA 87.83, QED 0.55
Compound (SMILES): CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DZTHIGRZJZPRDV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67602 nM (pChEMBL 4.170000076293945)
Descriptors: MW 246.27, ALogP 1.3, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): Oc1c(C(c2ccccc2)N2CCCCC2)ccc2ccccc12
InChIKey: BHQMZYFPNOMHJJ-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  828.21 nM (pChEMBL 6.081999778747559)
Descriptors: MW 317.43, ALogP 5.12, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(-c3ccccc3)nn2CC2CC(c3cccc([N+](=O)[O-])c3)=NO2)cc1
InChIKey: QSUJIBIJWFKIBQ-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 30050 nM (pChEMBL 4.519999980926514)
Descriptors: MW 495.54, ALogP 4.89, HBA 7, HBD 1, PSA 111.65, QED 0.28
Compound (SMILES): CCC(c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: XKYROLPIONQLOC-RMKNXTFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92590 nM (pChEMBL 4.0329999923706055)
Descriptors: MW 446.56, ALogP 3.22, HBA 8, HBD 0, PSA 68.54, QED 0.55
Compound (SMILES): CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](CC(C)C)CN3CCC[C@@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccc(O)cc2)cc1
InChIKey: BPIYHGYRVVJDMW-HQPLKVBUSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  38150 nM (pChEMBL 4.419000148773193)
Descriptors: MW 737.94, ALogP 4.06, HBA 7, HBD 2, PSA 122.73, QED 0.21
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HMLFMEWLMCPIPK-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  63 nM (pChEMBL 7.201000213623047)
Descriptors: MW 447.51, ALogP 2.53, HBA 5, HBD 2, PSA 77.57, QED 0.63
Compound (SMILES): CCc1ccc(-c2nc(/C=C/c3ccc(F)cc3)no2)cc1
InChIKey: GOYZURAYKXYTMS-KPKJPENVSA-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 294.33, ALogP 4.61, HBA 3, HBD 0, PSA 38.92, QED 0.71
Compound (SMILES): COc1cc(-c2cc(NC=O)c3ncc(-c4ccc(C(C)=O)cc4)n3c2)cc(OC)c1OC
InChIKey: AMKIMNGSXRZXKP-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 > 89229 nM (pChEMBL 4.048999786376953)
Descriptors: MW 445.48, ALogP 4.47, HBA 7, HBD 1, PSA 91.16, QED 0.32
Compound (SMILES): NC(Cc1ccc(Cl)cc1)c1csc(NC(=O)Nc2ccccc2)n1
InChIKey: SHLFHGPJSLTUOV-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 > 89193 nM (pChEMBL 4.050000190734863)
Descriptors: MW 372.88, ALogP 4.68, HBA 4, HBD 3, PSA 80.04, QED 0.61
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ncccn1
InChIKey: FSTGGFKTMZRTEN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67482 nM (pChEMBL 4.171000003814697)
Descriptors: MW 258.35, ALogP 2.01, HBA 3, HBD 2, PSA 49.84, QED 0.82
Compound (SMILES): Cc1ccc2nc(N3CCCC3)cc(C)c2c1.O=C(O)C(F)(F)F
InChIKey: VIZMSZAJWUXUMX-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 inhibits of the transient receptor potential cation channel C4 (TRPC4): Automated Electrophysiology. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2256]
Measurement: IC50  3710 nM (pChEMBL 5.431000232696533)
Descriptors: MW 226.32, ALogP 3.45, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CCc1cccc2c(C(=O)CN3C(=O)c4ccccc4C3=O)c[nH]c12
InChIKey: ICIRDDJIMKYEMQ-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 332.36, ALogP 3.21, HBA 3, HBD 1, PSA 70.24, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)CCC2=O)cc1
InChIKey: QLNOPHDWPSAMRG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 282.32, ALogP 0.03, HBA 4, HBD 1, PSA 97.54, QED 0.79
Compound (SMILES): CCN(Cc1ccncc1)C(=O)c1cc(COc2ccc(F)cc2Cl)on1
InChIKey: CFQBQFMTZRIARQ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 389.81, ALogP 4.1, HBA 5, HBD 0, PSA 68.46, QED 0.61
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCCc1ccccc1
InChIKey: BDQUDCAQDWACFW-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 = 42220 nM (pChEMBL 4.369999885559082)
Descriptors: MW 318.29, ALogP 1.7, HBA 6, HBD 1, PSA 111.68, QED 0.47
Compound (SMILES): CC(=O)c1cccc(OC(=O)Oc2cccc(C(C)=O)c2)c1
InChIKey: CWPPQUGMQRWFTE-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  10500 nM (pChEMBL 4.979000091552734)
Descriptors: MW 298.29, ALogP 3.67, HBA 5, HBD 0, PSA 69.67, QED 0.49
Compound (SMILES): Cc1cc(N2CCCC2)nc2c(C)cccc12.O=C(O)C(F)(F)F
InChIKey: LTPNHMQXSYSBNE-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 inhibits of the transient receptor potential cation channel C4 (TRPC4): Automated Electrophysiology_2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2256]
Measurement: IC50  9960 nM (pChEMBL 5.001999855041504)
Descriptors: MW 226.32, ALogP 3.45, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CC(C)CC(=O)Nc1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIKey: IQYMUKSABVGAII-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 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 353.45, ALogP 4.53, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccc(F)cc12.O=C(O)C(F)(F)F
InChIKey: XCNPRUCFJVGKQM-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 inhibits of the transient receptor potential cation channel C4 (TRPC4): Automated Electrophysiology. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2256]
Measurement: IC50  6180 nM (pChEMBL 5.209000110626221)
Descriptors: MW 244.31, ALogP 3.67, HBA 2, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2nc3ccc(Cl)cn3c2Cc2ccccc2C(F)(F)F)cc1
InChIKey: GKZWXYBILZRPKZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  9870 nM (pChEMBL 5.00600004196167)
Descriptors: MW 411.81, ALogP 6.14, HBA 3, HBD 0, PSA 41.09, QED 0.41
Compound (SMILES): O=C1NN(CCO)C(=S)Nc2ccccc21
InChIKey: OAOCLVOKRNAIRD-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 237.28, ALogP 0.34, HBA 3, HBD 3, PSA 64.6, QED 0.65
Compound (SMILES): OC(c1ccccc1)(c1nc(-c2ccc3c(c2)OCO3)cs1)C(F)(F)F
InChIKey: MOOWXUFMZSHWQQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69534 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 379.36, ALogP 4.34, HBA 5, HBD 1, PSA 51.58, QED 0.74
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)NCCC1=CCCCC1
InChIKey: MFNHOXMUXZEVAG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 29910 nM (pChEMBL 4.52400016784668)
Descriptors: MW 289.38, ALogP 2.52, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: HIMZKRKANIVDNR-INIZCTEOSA-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  1 nM (pChEMBL 9)
Descriptors: MW 417.51, ALogP 3.27, HBA 4, HBD 3, PSA 85.92, QED 0.47
Compound (SMILES): O=C1C=C(N2CCOCC2)c2cccc3cccc1c23
InChIKey: BOZSJCIQKDQGPW-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: PubChem BioAssay. S100A4: HTS Measured in Biochemical System Using Plate Reader - 7045-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 265.31, ALogP 2.71, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)cc1
InChIKey: DBWPERWDBIOBIE-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.54, ALogP 2.97, HBA 5, HBD 2, PSA 87.74, QED 0.68
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)C1=CNCCCN1CCOCC1
InChIKey: DTWOASOWNLMZPJ-SDXDJHTJSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Molecular Level Experiments of Targeting LC3B : By constructing a prokaryotic expression system, the LC3B protein was expressed and purified, and a preliminary screening and verification platform was established using fluorescence polarization experiments to determine the activity of synthesized small compound libraries.The recombinant protein GST-LC3B (final concentration 180 nM, SEQ ID NO: 1) and N-terminal FITC-labeled peptide (SEQ ID NO: 2, final concentration 18 nM) were placed in the FP buffer (50 mM HEPES pH 7.5, 0.1 mg/mL BSA and 1 mM DTT), to which a compound serially diluted with the FP buffer was added. Then the resulting mixture was incubated at 25° C. in the dark. The fluorescence polarization value (PerkinElmer Envision, emission wavelength 480 nm; absorption wavelength 535 nm) was monitored, and the IC50 value was calculated using the GraphPad Prism 6.0 program.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.44, ALogP 1.9, HBA 5, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): COc1ccc(N2CC(C(=O)N/N=C/c3c[nH]c4ccccc34)CC2=O)cc1
InChIKey: ONRICFVLRAYPPC-FSJBWODESA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 376.42, ALogP 2.68, HBA 4, HBD 2, PSA 86.79, QED 0.53
Compound (SMILES): CC(=O)OCCOCn1cnn2c(=O)c(Br)c(C)nc12
InChIKey: PNKODEMNTXNOPE-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13493.21 nM (pChEMBL 4.869999885559082)
Descriptors: MW 345.15, ALogP 0.5, HBA 8, HBD 0, PSA 87.72, QED 0.58
Compound (SMILES): CN(C)CCNc1ncnc2c1ncn2[C@H]1CN(Cc2cccnc2)C[C@@H](CO)O1
InChIKey: SHRZCAMKJQZFMI-DLBZAZTESA-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 screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67490 nM (pChEMBL 4.171000003814697)
Descriptors: MW 412.5, ALogP 0.59, HBA 10, HBD 2, PSA 104.46, QED 0.55
Compound (SMILES): COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2c[nH]c3ccccc23)c1C#N
InChIKey: PNQYEDGVPBHVBT-PGGKNCGUSA-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 456.3, ALogP 3.18, HBA 6, HBD 2, PSA 112.39, QED 0.42
Compound (SMILES): CCCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C
InChIKey: SMSMVSXPHNZVRC-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.44, ALogP 2.54, HBA 5, HBD 0, PSA 76.45, QED 0.77
Compound (SMILES): COc1ccc(OC)c(C(=O)COC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)c1
InChIKey: PRBNKIONKPHQIR-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54705 nM (pChEMBL 4.26200008392334)
Descriptors: MW 418.45, ALogP 1.93, HBA 7, HBD 1, PSA 111.24, QED 0.41
Compound (SMILES): CCSc1ccc(-c2cc(NC=O)c3ncc(-c4cccc(C(=O)NCCN(C)C)c4)n3c2)cc1
InChIKey: FDJLPSYPQBUVEW-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 487.63, ALogP 4.64, HBA 6, HBD 2, PSA 78.74, QED 0.25
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2ccc3[nH]nnc3c2)c1
InChIKey: VGINPDJTVZTVIB-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 425.37, ALogP 4.48, HBA 4, HBD 3, PSA 99.77, QED 0.45
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1cccc2c1C(=O)c1ccc(N3CCC(N4CCCCC4)CC3)cc1S2(=O)=O
InChIKey: AHLGSDFQNFHWIN-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 611.69, ALogP 5.47, HBA 6, HBD 1, PSA 86.79, QED 0.32
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1Br
InChIKey: VTWDFJRCADVEKR-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 370.25, ALogP 5.25, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): CC(=O)O.Nc1nc(N)c2c(ccc3c2ccn3Cc2cccc([N+](=O)[O-])c2)n1
InChIKey: UFFKDOLCUFDMQB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of recombinant Mycobacterium tuberculosis DHFR using dihydrofolate as substrate preincubated for 1 min followed by substrate addition and further incubated for 2 mins in presence of NADPH by spectrophotometer
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 334.34, ALogP 2.71, HBA 7, HBD 2, PSA 125.89, QED 0.44
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cccc(F)n1.O=C(O)C(F)(F)F
InChIKey: BEYXZHYMQZOLDR-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  4460 nM (pChEMBL 5.35099983215332)
Descriptors: MW 397.45, ALogP 1.38, HBA 5, HBD 2, PSA 77.57, QED 0.75
Compound (SMILES): COc1cc(/C=C(/C#N)c2nc(-c3ccc(C)cc3)no2)ccc1OCc1cccc(C(F)(F)F)c1
InChIKey: XRFHLKOIZINXDN-MTJSOVHGSA-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 491.47, ALogP 6.72, HBA 6, HBD 0, PSA 81.17, QED 0.27
Compound (SMILES): Cc1cc(C)cc(NC(=O)C(OC(=O)c2ccc(NC(=O)CC#N)cc2)c2ccccc2)c1
InChIKey: NDRIQYLWXNZZNH-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  22300 nM (pChEMBL 4.6519999504089355)
Descriptors: MW 441.49, ALogP 4.69, HBA 5, HBD 2, PSA 108.29, QED 0.52
Compound (SMILES): CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccc(C)cc1C
InChIKey: YQXATWOKTUWEGB-HNENSFHCSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 324.41, ALogP 3.96, HBA 4, HBD 0, PSA 49.74, QED 0.79
Compound (SMILES): O=C(NCCN1CCC2(CC1)CCN(c1ccccc1)C2=O)c1cnc2ccccc2c1
InChIKey: LBNPCKIOSQLVGF-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 428.54, ALogP 3.48, HBA 4, HBD 1, PSA 65.54, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(CNC(=O)C(=O)c3c[nH]c4ccccc34)no2)cc1
InChIKey: ZYBMNKSSGBWGGK-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 359.39, ALogP 3.63, HBA 4, HBD 2, PSA 87.99, QED 0.42
Compound (SMILES): CCCCNC1=C(Br)C(=O)CC(C)(C)C1
InChIKey: WANNPLRKNBGRJU-UHFFFAOYSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 274.2, ALogP 3.37, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): COc1cccc(Nc2nc(C(N)COCc3ccccc3)cs2)n1
InChIKey: BSEATIOFJZYCAZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 2552 nM (pChEMBL 5.590000152587891)
Descriptors: MW 356.45, ALogP 3.51, HBA 7, HBD 2, PSA 82.29, QED 0.64