lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: RLQBEUGCQYIXBG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.39, ALogP 1.93, HBA 8, HBD 1, PSA 91.16, QED 0.77
Compound (SMILES): Cc1c(C(=O)O)cnc2cc(-c3ccc(Cl)cc3)nn12
InChIKey: KTEJCXHMVKKPBM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 287.71, ALogP 3.06, HBA 4, HBD 1, PSA 67.49, QED 0.79
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1onc2c1CCCC2
InChIKey: WUZIJPGCMZHMKD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.34, ALogP 3.96, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cc1sc2c(c1C)CN(CCN1CCOCC1)CN2C(=O)c1ccccc1
InChIKey: KCANVYMKDIKNPJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 385.53, ALogP 3.12, HBA 5, HBD 0, PSA 36.02, QED 0.81
Compound (SMILES): Cc1cccc2cc(C3CC(c4cccs4)=NN3C(=O)CCC(=O)O)c(Cl)nc12
InChIKey: FOANBJOTFCVPGN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.91, ALogP 4.8, HBA 5, HBD 1, PSA 82.86, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1Cl
InChIKey: SGNUJMAIJUHUOJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.95, ALogP 3.45, HBA 5, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): Cc1c(O)ccoc1=O
InChIKey: BANRXGCIPOQDMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 126.11, ALogP 0.65, HBA 3, HBD 1, PSA 50.44, QED 0.55
Compound (SMILES): CCOc1ccccc1OCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: HWZCWWONCJCWPK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.21, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)Sc1nnc(C)s1
InChIKey: DLRNHCYYUVCKLQ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.58, ALogP 4.87, HBA 8, HBD 1, PSA 81.18, QED 0.42
Compound (SMILES): O=C(CCC(=O)N1CCN(c2ccc(O)cc2)CC1)c1cccs1
InChIKey: MSUKWTIJCGOBAD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.44, ALogP 2.77, HBA 5, HBD 1, PSA 60.85, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)c2cccnc2)cc1OCC(C)C
InChIKey: TWWQBOAIDWSADL-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 77576 nM (pChEMBL 4.110000133514404)
Descriptors: MW 300.36, ALogP 3.38, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): CC(=O)N1N=C(c2cccs2)CC1c1ccco1
InChIKey: IYAJNLOVCXPOFI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.32, ALogP 3.04, HBA 4, HBD 0, PSA 45.81, QED 0.83
Compound (SMILES): O=C(Cn1cccn1)N1CCCC(N2CCN(c3ccccc3F)CC2)C1
InChIKey: RSIHQHJNACHSKT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 371.46, ALogP 1.84, HBA 5, HBD 0, PSA 44.61, QED 0.82
Compound (SMILES): COC(=O)CCSc1cc([N+](=O)[O-])cc2c1c(C1OCCO1)nn2-c1ccccc1
InChIKey: KEKCYFBSEIATHY-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.45, ALogP 3.63, HBA 9, HBD 0, PSA 105.72, QED 0.24
Compound (SMILES): CCCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2ccc3c(c2)OCO3)cc1
InChIKey: LHAYGBIUFLNHHL-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 455.54, ALogP 3.16, HBA 6, HBD 1, PSA 80.34, QED 0.61
Compound (SMILES): CCOC(=O)c1oc2ccc(S(=O)(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)cc2c1C
InChIKey: PMOFAUWBZPTDIJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.48, ALogP 2.91, HBA 8, HBD 1, PSA 112.54, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCc2ccc(C)o2)cc1
InChIKey: LQTHUKCGJPCQDU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 301.34, ALogP 3.34, HBA 4, HBD 1, PSA 68.54, QED 0.83
Compound (SMILES): COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1
InChIKey: UHKNSIYURJUFJR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.41, ALogP 4.3, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1ccccc1
InChIKey: XEEWMSXTQSRVAP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.36, ALogP 4.25, HBA 3, HBD 1, PSA 46.4, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)COC(=O)c2cnccn2)cc1
InChIKey: DTRIBZIANQSRMC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.3, ALogP 1.23, HBA 6, HBD 2, PSA 110.28, QED 0.8
Compound (SMILES): CN(C)c1ccc(N/C=C/C(=O)c2ccccc2)cc1
InChIKey: NZADGJKUXBUGCH-OUKQBFOZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 266.34, ALogP 3.56, HBA 3, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)/C(C#N)=C/c2ccccc2O)n1
InChIKey: PEJJULUSSVUNCA-UKTHLTGXSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.3, ALogP 2.64, HBA 4, HBD 2, PSA 86.01, QED 0.67
Compound (SMILES): CCOc1ccc(CCNC(=O)CCC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1OCC
InChIKey: ZOMIOIOKARXWEM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 547.7, ALogP 4.17, HBA 7, HBD 2, PSA 96.03, QED 0.35
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Nc2cccc(C(C)=O)c2)cc1
InChIKey: BNHSSNPUYSNWFJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.41, ALogP 4.38, HBA 3, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)C(C)n2cncn2)CC1
InChIKey: DTFUSQQWYVLZEC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 384.48, ALogP 2.64, HBA 6, HBD 0, PSA 77.32, QED 0.69
Compound (SMILES): O=C(CSc1nnnn1C1CCCCC1)Nc1ccccc1N1CCOCC1
InChIKey: VVIGNLYBUYCBSH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.52, ALogP 2.75, HBA 8, HBD 1, PSA 85.17, QED 0.74
Compound (SMILES): O=C1c2ccsc2SCCN1Cc1ccc(Cl)cc1Cl
InChIKey: SEOPOSSXKAUCKH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.29, ALogP 4.8, HBA 3, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): COc1ccc(CCN=C(N)NS(=O)(=O)c2ccccc2)cc1
InChIKey: QGROQGISPCUOIW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 333.41, ALogP 1.53, HBA 4, HBD 2, PSA 93.78, QED 0.62
Compound (SMILES): CC(C)OCCCNC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12
InChIKey: GJKULARCJCZGPA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.54, ALogP 3.82, HBA 7, HBD 2, PSA 95.06, QED 0.42
Compound (SMILES): CCCCN(C)C(S)=Nc1ccsc1C(=O)OC
InChIKey: YNBOOAKXXNVRLF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 286.42, ALogP 3.18, HBA 4, HBD 1, PSA 41.9, QED 0.39
Compound (SMILES): N#Cc1c(NC(=S)NC(=O)C2CCCC2)sc2c1CCCCC2
InChIKey: FDMFBLYSQABNAE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.51, ALogP 3.89, HBA 4, HBD 2, PSA 64.92, QED 0.63
Compound (SMILES): COc1ccc(C(=O)OCC(=O)NCc2ccccc2)c(OC)c1OC
InChIKey: XCLRLWIWKLBLOH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.38, ALogP 2.19, HBA 6, HBD 1, PSA 83.09, QED 0.73
Compound (SMILES): S=C(Nc1ccc2snnc2c1)N1CCN(c2ccccn2)CC1
InChIKey: IKJQZYXGLXKVOT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.48, ALogP 2.61, HBA 6, HBD 1, PSA 57.18, QED 0.71
Compound (SMILES): COc1ccc(CCNC(=O)CCN2C(=O)COc3ccccc32)cc1OC
InChIKey: IWEJDSHNTOKKNA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.43, ALogP 2.18, HBA 5, HBD 1, PSA 77.1, QED 0.75
Compound (SMILES): CSc1ccc(C(=O)C2CCCN(C(=O)c3nn(C)c(=O)c4ccccc34)C2)cc1
InChIKey: KCKZSMJDTVRQFX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.52, ALogP 3.39, HBA 6, HBD 0, PSA 72.27, QED 0.48
Compound (SMILES): Cc1cc(CNC(=O)CC2C(=O)NCCN2Cc2ccccc2C(F)(F)F)on1
InChIKey: HCADJUFNLSHOGJ-UHFFFAOYSA-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 410.4, ALogP 2.01, HBA 5, HBD 2, PSA 87.47, QED 0.76
Compound (SMILES): O=C(NN=C1CCCCCC1)C(=O)Nc1cccc(Br)c1
InChIKey: VUJSRHIOQVEEIX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.23, ALogP 3.21, HBA 3, HBD 2, PSA 70.56, QED 0.49
Compound (SMILES): Oc1ccc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: PRKUXXGENAEQDX-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 332.86, ALogP 3.54, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)cc(C2CC2)nc1SCC(=O)c1cccs1
InChIKey: VXJUUKXADMTZQM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.5, ALogP 5.67, HBA 5, HBD 0, PSA 53.75, QED 0.4
Compound (SMILES): N#Cc1ccc(Oc2nc(C#N)cc(-c3ccccc3)n2)cc1
InChIKey: NKEQCBMYVPEJDL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.31, ALogP 3.68, HBA 5, HBD 0, PSA 82.59, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CC(C)(C)C)s2)cc1
InChIKey: WFXYSAFJJJISBJ-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 368.48, ALogP 2.89, HBA 6, HBD 2, PSA 101.05, QED 0.84
Compound (SMILES): CCOC(=O)c1nc2cc3n(c(CC(C)C)c-2c1C)CC(C)=C3C.Cl
InChIKey: LURDVWIMVJMWIK-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.44, ALogP 4.48, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): C=CCc1cccc(OC)c1OCCOCCNCCO.O=C(O)C(=O)O
InChIKey: HXNFOHGMXNWHFB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.38, ALogP 1.4, HBA 5, HBD 2, PSA 59.95, QED 0.45
Compound (SMILES): COc1cc(OC)c2c(c1O)OC(c1ccccc1)CC2=O
InChIKey: TVWVHFSJQNXIRZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.31, ALogP 3.12, HBA 5, HBD 1, PSA 64.99, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ncnc2ccccc12
InChIKey: PPYXMSMSXRUXNC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 474.56, ALogP 2.39, HBA 8, HBD 1, PSA 110.72, QED 0.41
Compound (SMILES): COc1ccc(C(=O)NN(C)c2nc(C(F)(F)F)nc3ccccc23)cc1
InChIKey: VBOLPZQEPKDPOJ-UHFFFAOYSA-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 376.34, ALogP 3.44, HBA 5, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): O=[N+]([O-])c1cccc2c(N3CCOCC3)ccnc12
InChIKey: YHBDEISEYCJNRG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 259.26, ALogP 1.98, HBA 5, HBD 0, PSA 68.5, QED 0.61
Compound (SMILES): C=CCn1c(C)cc(C(=O)COc2nncc3ccccc23)c1C
InChIKey: MMHFXBYTLLMELY-UHFFFAOYSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.38, ALogP 3.5, HBA 5, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2cc(O)ccc12
InChIKey: YFGDSAVPKKKVDY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 248.23, ALogP 1.82, HBA 4, HBD 2, PSA 87.74, QED 0.81
Compound (SMILES): COC(=O)CCc1c(C)c(C(=O)c2ccco2)c2ccccn12
InChIKey: FMXDHGVAVZOOQD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.34, ALogP 3.18, HBA 5, HBD 0, PSA 60.92, QED 0.54
Compound (SMILES): CCOc1ccc(NC(=O)Nc2cc(C)on2)cc1
InChIKey: ZSRXGSCAEVREOH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 261.28, ALogP 3.03, HBA 4, HBD 2, PSA 76.39, QED 0.89
Compound (SMILES): OCCCNc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIKey: OLYUQJXHEKWANF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.36, ALogP 3.84, HBA 5, HBD 2, PSA 71.18, QED 0.55
Compound (SMILES): COC(=O)c1ccc(Cn2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)o1
InChIKey: DCNAPIBIORXXSU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 480.55, ALogP 3.15, HBA 10, HBD 0, PSA 99.69, QED 0.41
Compound (SMILES): CCC(CO)Nc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIKey: ASOVKTAKHFUBAA-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.39, ALogP 2.69, HBA 7, HBD 2, PSA 110.29, QED 0.51
Compound (SMILES): O=C(CSc1n[nH]c(-c2cccs2)n1)NCc1ccc2c(c1)OCO2
InChIKey: LIPLVABRPIJEGX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.45, ALogP 2.67, HBA 7, HBD 2, PSA 89.13, QED 0.65
Compound (SMILES): O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCc1ccc(Cl)cc1
InChIKey: KTRSIOKROPMRNI-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  8770 nM (pChEMBL 5.057000160217285)
Descriptors: MW 375.81, ALogP 2.73, HBA 4, HBD 2, PSA 101.34, QED 0.55
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1
InChIKey: JQIKCUFCURGYGA-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.42, ALogP 3.53, HBA 6, HBD 0, PSA 69.78, QED 0.5
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(C)=O
InChIKey: WHWIVFFNHKBNKI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.29, ALogP 2.31, HBA 4, HBD 2, PSA 80.42, QED 0.84
Compound (SMILES): COc1ccc(-c2[nH]ncc2/C=C(/C#N)C(=O)NC2CCCCC2)cc1
InChIKey: BIGBKNCJWGTBOM-PTNGSMBKSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 3.44, HBA 4, HBD 2, PSA 90.8, QED 0.64
Compound (SMILES): COc1cc(CNCc2ccccc2)c(Br)cc1OC1CCCC1.Cl
InChIKey: RKVUBPNVGRLXKW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.32, ALogP 5.07, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): O=C(c1ccccc1)N1CCCCC(Cl)C1=O
InChIKey: FCTCNPMPXQXJOV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.71, ALogP 2.45, HBA 2, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): COCCn1c(SCc2cccnc2)nnc1-c1ccco1
InChIKey: PEQKYIDALZXYHZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.39, ALogP 2.87, HBA 7, HBD 0, PSA 65.97, QED 0.62
Compound (SMILES): CCn1c(SC)nc(=O)c(C(c2ccc(OC)c(O)c2)c2c(O)n(CC)c(SC)nc2=O)c1O
InChIKey: XWHNRKUCSVITFZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 506.61, ALogP 2.59, HBA 12, HBD 3, PSA 139.7, QED 0.31
Compound (SMILES): COC(=O)c1cccc(NC(S)=NCc2ccco2)c1
InChIKey: XAHUISOMJGQFEU-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.34, ALogP 2.96, HBA 4, HBD 2, PSA 63.83, QED 0.39
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4C)cc3)c2C(N)=O)C1
InChIKey: CMCQKRDKHMULBX-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 504.68, ALogP 3.43, HBA 6, HBD 2, PSA 112.81, QED 0.63
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)/C=C/c1ccccc1)oc1ccccc12
InChIKey: IYLYMRXZRNIDDB-VAWYXSNFSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 401.42, ALogP 4.79, HBA 5, HBD 1, PSA 77.77, QED 0.37
Compound (SMILES): COc1c(Cl)cnn(-c2ccc(C)cc2)c1=O
InChIKey: FZNNGEJCSSMFMR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.69, ALogP 2.2, HBA 4, HBD 0, PSA 44.12, QED 0.82
Compound (SMILES): CN1CCc2c(sc3c2c(NCc2ccco2)nc2nnnn23)C1
InChIKey: PTGSXOOXZPPXTP-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  79810 nM (pChEMBL 4.0980000495910645)
Descriptors: MW 341.4, ALogP 1.93, HBA 9, HBD 1, PSA 84.38, QED 0.61
Compound (SMILES): N#CC1=C([O-])NC(=O)C([n+]2ccc(-c3ccncc3)cc2)C1c1ccccc1C(F)(F)F
InChIKey: IBRYOUYRFLHPIA-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.39, ALogP 2.61, HBA 4, HBD 1, PSA 92.72, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1nnc2ccccc2c1=O
InChIKey: UOLWPHYJNJQMCJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.48, ALogP 0.46, HBA 9, HBD 1, PSA 132.72, QED 0.56
Compound (SMILES): O=C(NNc1nc2ccccc2s1)C1CC1
InChIKey: XGBXXXNEGNJDPP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 233.3, ALogP 2.15, HBA 4, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): COc1ccc(CN2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCCCC4)c(C#N)c32)cc1
InChIKey: OWWVGOHSYAOXOB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Cell-based Gene Reporter Secondary Assay to Characterize qHTS Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 443.51, ALogP 2.75, HBA 8, HBD 2, PSA 134.39, QED 0.63
Compound (SMILES): COc1ccc(C(=O)CCC(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1
InChIKey: OVWPIXMYWTUHAU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.22, ALogP 4.31, HBA 4, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): Cc1ccc(SCc2ccc(C(=O)N3CCCC3)cc2)cc1
InChIKey: USCNGMQIMQWYCO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.45, ALogP 4.52, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC(=C/C(=O)[O-])/C=C/c1ccco1.[Na+]
InChIKey: ZRNJGLHRYBLTNI-RSYKRASPSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 178.19, ALogP 2.32, HBA 2, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)O)n2C
InChIKey: PLXRUBZTKAYNKQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 205.21, ALogP 1.89, HBA 3, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): C=CCNc1nc(Nc2ccc(OC)cc2)nc(OCC)n1
InChIKey: UKEGNWYXQGPVSS-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.35, ALogP 2.62, HBA 7, HBD 2, PSA 81.19, QED 0.73
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCCC(=O)Nc2ccccn2)c2ccc3c(c2)OCCO3)cc1
InChIKey: VQHOVGUMWRVTGW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 586.69, ALogP 5.19, HBA 7, HBD 2, PSA 119.09, QED 0.32
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)Cn2c(-c3ccc(Br)cc3)[n+](C)c3ccccc32)C1.[Cl-]
InChIKey: RNULTJAJPNAXDW-UHFFFAOYSA-M
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 484.46, ALogP 5.9, HBA 3, HBD 0, PSA 35.11, QED 0.33
Compound (SMILES): Cc1ccc(OCCn2c(=O)oc3ccc(C)cc32)cc1
InChIKey: GMCJFCMWJRYREX-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.33, ALogP 3.29, HBA 4, HBD 0, PSA 44.37, QED 0.74
Compound (SMILES): CN=C(S)Nc1ccc(OC(F)(F)F)cc1
InChIKey: BJIFQQLWLXLPHM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 250.25, ALogP 2.91, HBA 2, HBD 2, PSA 33.62, QED 0.48
Compound (SMILES): CCCCN1C(=O)/C(=C/c2ccc(N3CCCCCC3)cc2)C(=O)NC1=S
InChIKey: DTWMLIGEITVGRU-OBGWFSINSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 385.53, ALogP 3.49, HBA 4, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): O=C(CSc1nncc(O)n1)Nc1cccc([N+](=O)[O-])c1
InChIKey: QTYZHICKOPCUSZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  3985 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.29, ALogP 1.22, HBA 8, HBD 2, PSA 131.14, QED 0.48
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1c3ccccc3COC21
InChIKey: OFZDHHLXGXBNAA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.31, ALogP 2.89, HBA 4, HBD 0, PSA 48, QED 0.85
Compound (SMILES): O=C(NC(=S)NNC(=O)c1cc2ccccc2cc1O)c1ccco1
InChIKey: PUEYJNGKMSYHTI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.38, ALogP 2.09, HBA 5, HBD 4, PSA 103.6, QED 0.41
Compound (SMILES): Cc1ccccc1N=C(S)NNC(=O)c1ccco1
InChIKey: XFKNUWJJOANKOY-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.33, ALogP 2.44, HBA 3, HBD 3, PSA 66.63, QED 0.34
Compound (SMILES): Nn1c(COc2cccc(Cl)c2)nc2ccccc2c1=O
InChIKey: ZVIYJSQUJFOTJZ-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 301.73, ALogP 2.34, HBA 5, HBD 1, PSA 70.14, QED 0.75
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N(C(C)C)C(C)C)c2n1
InChIKey: DCCHXOSHCIQWEJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.29, ALogP 4.87, HBA 3, HBD 0, PSA 42.43, QED 0.75
Compound (SMILES): COc1ccc(CCN(Cc2cc3cc(C)cc(C)c3nc2Cl)C(=O)C2CC2)cc1
InChIKey: CGBMDOWIXYSXSD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 422.96, ALogP 5.49, HBA 3, HBD 0, PSA 42.43, QED 0.47
Compound (SMILES): S=C(c1ccc(-c2ccccc2Cl)o1)N1CCOCC1
InChIKey: AHPKREHUENESSS-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.8, ALogP 3.61, HBA 3, HBD 0, PSA 25.61, QED 0.79
Compound (SMILES): Cc1cc(Sc2nc(N)ncc2[N+](=O)[O-])ncn1
InChIKey: VMCXDBQZWRLZCG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 264.27, ALogP 1.22, HBA 8, HBD 1, PSA 120.72, QED 0.5
Compound (SMILES): Cc1cccc(-c2oc(C)c(C)[n+]2[O-])c1.Cl
InChIKey: VJENUDODNUECBB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 203.24, ALogP 2.51, HBA 2, HBD 0, PSA 40.08, QED 0.53
Compound (SMILES): Oc1c2nc3ccccc3c-2nc2n1CCCS2
InChIKey: PNJDGEWUFGKLRH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.32, ALogP 2.74, HBA 5, HBD 1, PSA 50.94, QED 0.63
Compound (SMILES): O=C(CNC(=O)Cc1ccccc1)N=Nc1c(O)[nH]c2ccc(Br)cc12
InChIKey: LOSNTOQAZBMGRR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 415.25, ALogP 3.61, HBA 4, HBD 3, PSA 106.91, QED 0.55