lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2[nH]nc(-c3ccc(Br)cc3)c2C(c2cccc(O)c2)N1c1ccc(Cl)cc1
InChIKey: MHRJLOPDAYTZQS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.75, ALogP 5.95, HBA 3, HBD 2, PSA 69.22, QED 0.38
Compound (SMILES): Cc1cc(C)cc(N2C(=O)CC(Sc3nnnn3-c3ccccc3)C2=O)c1
InChIKey: ZRBULFJFAZMPTP-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 379.45, ALogP 2.7, HBA 7, HBD 0, PSA 80.98, QED 0.65
Compound (SMILES): Cc1nc(C)c(/C(O)=C\c2nc3ccc([N+](=O)[O-])cc3oc2=O)o1
InChIKey: UAVQRJBGCQUDEZ-WUXMJOGZSA-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 329.27, ALogP 2.76, HBA 8, HBD 1, PSA 132.5, QED 0.44
Compound (SMILES): O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cccs1
InChIKey: XMYGTVQUFOMDHW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.44, ALogP 4.98, HBA 5, HBD 2, PSA 62.22, QED 0.51
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCSC)nc1C
InChIKey: NUQQKDJTYOKUIL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.39, ALogP 2.32, HBA 6, HBD 1, PSA 68.29, QED 0.81
Compound (SMILES): O=C(Nc1cccs1)Nc1ccc(F)cc1F
InChIKey: KPRULUUQVULGSG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 254.26, ALogP 3.67, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CNc1nc(SCc2ccc(C)cc2)nc2c1CCCC2
InChIKey: WNTZHOLQHBEBCZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.44, ALogP 4, HBA 4, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): CCCNC(=O)c1ccc2c(O)c(O)c(C)nc2c1
InChIKey: UUUDLVCRXOSNDI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.29, ALogP 2.09, HBA 4, HBD 3, PSA 82.45, QED 0.79
Compound (SMILES): CCOc1ccccc1NC(=O)C(NCCN(C)C)c1ccccc1.O=C(O)C(=O)O
InChIKey: ZWEZWCWXMSRXDK-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 341.46, ALogP 2.92, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): COc1cccc(/C=C2/Sc3ccc(C(=O)NCCN4CCCCCC4)cc3NC2=O)c1
InChIKey: UZKQDVQDTPMLND-XQNSMLJCSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 451.59, ALogP 4.39, HBA 5, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): CCn1cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: OILZBHHKNUNCCR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.46, ALogP 3.8, HBA 5, HBD 1, PSA 52.49, QED 0.67
Compound (SMILES): CN(Cc1ccccc1)C(=O)CCC(=O)N(C)Cc1ccccc1
InChIKey: DSBYFNQKPSIWLX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.42, ALogP 3.08, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCCn1c(=O)c(C)cn2nc(N)nc12
InChIKey: UQDVRVNMIJAGRK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 207.24, ALogP 0.19, HBA 6, HBD 1, PSA 78.21, QED 0.76
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: AEXGKTKVDQBGRW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.46, ALogP 1.29, HBA 10, HBD 2, PSA 128.74, QED 0.37
Compound (SMILES): CCCCNC(=O)COC(=O)c1cc(Br)ccc1Cl
InChIKey: OIWULGIUOCXGFP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.62, ALogP 3.18, HBA 3, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): CCOC(=O)N1CCC(c2cc(O)n3nc(-c4ccccc4)cc3n2)CC1
InChIKey: XWCOSOJEVKQZPE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.42, ALogP 3.44, HBA 6, HBD 1, PSA 79.96, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c1
InChIKey: HSQBQRHHPNPUDH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 3.57, HBA 5, HBD 2, PSA 94.88, QED 0.79
Compound (SMILES): COc1cc(-c2nnc3sc(Cc4ccc(Cl)cc4)nn23)cc(OC)c1OC
InChIKey: KKFDTBKCMFUTGY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 416.89, ALogP 4.12, HBA 8, HBD 0, PSA 70.77, QED 0.47
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2)n1CC1CCCO1
InChIKey: ZPLHPIFRYAFLHS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.8, ALogP 3.07, HBA 5, HBD 1, PSA 39.94, QED 0.88
Compound (SMILES): O=[N+]([O-])c1ccc(/C(O)=C(/C([S-])=Nc2ccccc2F)[n+]2ccccc2)cc1
InChIKey: JQNAPAAYEQDKOA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.42, ALogP 4.18, HBA 5, HBD 1, PSA 79.61, QED 0.13
Compound (SMILES): O=C(CSc1nnc(-c2ccccn2)o1)Nc1ccccc1F
InChIKey: HWRLSGRXVVCYLB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.34, ALogP 3, HBA 6, HBD 1, PSA 80.91, QED 0.72
Compound (SMILES): N#C/C(=C\c1cccc(OC(=O)c2cccs2)c1)C(N)=O
InChIKey: JZCIGECOTSQGQE-YRNVUSSQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.32, ALogP 2.36, HBA 5, HBD 1, PSA 93.18, QED 0.41
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(N2CCCCC2)CC1
InChIKey: MYRYEHQHXYLMED-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.39, ALogP 3.04, HBA 5, HBD 0, PSA 75.92, QED 0.63
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc(C)c3c(c2C#N)CCCC3)s1
InChIKey: QOOFVDQZWNNHIO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.51, ALogP 3.29, HBA 7, HBD 1, PSA 91.56, QED 0.81
Compound (SMILES): Cc1ccc(C)c(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c1
InChIKey: OMPCMBHIBKZMTM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.43, ALogP 3.87, HBA 5, HBD 1, PSA 89.54, QED 0.51
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2cccnc2)c1C
InChIKey: REBPHPLMEBXQFT-BKUYFWCQSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 88800 nM (pChEMBL 4.050000190734863)
Descriptors: MW 356.43, ALogP 4.3, HBA 4, HBD 0, PSA 50.49, QED 0.66
Compound (SMILES): CC1CCCN(C(=O)C2CCN(CC(C)c3ccccc3)CC2)C1.O=C(O)C(=O)O
InChIKey: CLWRQMCMHNODTL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.5, ALogP 3.76, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nnc3ccc(-c4ccncc4)nn23)c1
InChIKey: NJHWCDWAPJSKDC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.47, ALogP 2.93, HBA 9, HBD 1, PSA 103.53, QED 0.45
Compound (SMILES): COc1cccc(C(=O)NN2CC(=O)C(c3nc4ccccc4s3)=C2N)c1
InChIKey: GRRYFQBUMLUXQI-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 380.43, ALogP 2.16, HBA 7, HBD 2, PSA 97.55, QED 0.72
Compound (SMILES): CCC(C(=O)N(C)Cc1ccccc1)n1nc(C)c2sc3ccccc3c2c1=O
InChIKey: SSLNLPNBZSPTSG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.52, ALogP 4.53, HBA 5, HBD 0, PSA 55.2, QED 0.49
Compound (SMILES): CCc1c(C)nc(SCC(=O)Nc2ccc(Br)cc2)nc1O
InChIKey: JKCLCFAJBBAMKR-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.28, ALogP 3.55, HBA 5, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nc2c1
InChIKey: VCLYPFUIDRKCCJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.4, ALogP 3.18, HBA 5, HBD 2, PSA 84.08, QED 0.56
Compound (SMILES): COc1ccc(OC2C(=O)N(Cc3ccc4c(c3)OCO4)C2c2sccc2C)cc1
InChIKey: DHTXQGKBEIAKGG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.49, ALogP 4.32, HBA 6, HBD 0, PSA 57.23, QED 0.55
Compound (SMILES): CCOc1cc(Cl)c(NC(=O)c2ccco2)cc1OCC
InChIKey: RWGAWLYAKXEAQH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.75, ALogP 3.98, HBA 4, HBD 1, PSA 60.7, QED 0.88
Compound (SMILES): CC(=O)c1ccc(OC(=O)CCc2nc3ccccc3s2)cc1
InChIKey: YQRNOXRVMVQLIK-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 325.39, ALogP 4.04, HBA 5, HBD 0, PSA 56.26, QED 0.4
Compound (SMILES): CC(=O)c1c(N2CCOCC2)nc(=S)n(-c2ccc([N+](=O)[O-])cc2)c1C
InChIKey: JRSQFXLHMDFYAU-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 374.42, ALogP 2.86, HBA 8, HBD 0, PSA 90.5, QED 0.35
Compound (SMILES): CCCCCCN/C(C)=C1\C(=O)NC(=O)N(CCCC)C1=O
InChIKey: ZFMQALLCAFOMDE-OUKQBFOZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.41, ALogP 2.31, HBA 4, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CCN1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1.Cl
InChIKey: GOHBUXURSFMSLX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.31, ALogP 4.77, HBA 3, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): Cn1cccc1C(=O)OCc1cc(-c2ccco2)on1
InChIKey: VHVZMEYQIBMXPX-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 272.26, ALogP 2.63, HBA 6, HBD 0, PSA 70.4, QED 0.68
Compound (SMILES): CCc1ccc(OCC(=O)Nc2cc3oc4ccccc4c3cc2OC)c(Br)c1
InChIKey: GMSANGABAKNPRS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 454.32, ALogP 5.94, HBA 4, HBD 1, PSA 60.7, QED 0.39
Compound (SMILES): Cc1cc(NCCN2CCOCC2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: NNUTXINJOJHNTF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.45, ALogP 2.76, HBA 6, HBD 1, PSA 54.69, QED 0.77
Compound (SMILES): COc1ccc(OC)c(CNc2sc3c(c2C(=O)Nc2cc(OC)ccc2OC)CCCC3)c1
InChIKey: DMKSMJOSEQGOHS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.6, ALogP 5.53, HBA 7, HBD 2, PSA 78.05, QED 0.42
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)no1
InChIKey: CNDRRZWSGOUTAY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.48, ALogP 2.91, HBA 6, HBD 3, PSA 113.33, QED 0.55
Compound (SMILES): COc1ccc(OC)c(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc(C)cc2)c1
InChIKey: MSXJWRXYCOCVOS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.45, ALogP 3.72, HBA 7, HBD 1, PSA 95.32, QED 0.71
Compound (SMILES): CC(C)N1C(=O)C2C(c3ccccc3O)NC(C)(C(=O)O)C2C1=O
InChIKey: PYLBGKORTKMTSH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.36, ALogP 0.89, HBA 5, HBD 3, PSA 106.94, QED 0.71
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccccc1OC)C(=O)C2
InChIKey: ZQKOYKRWNALQKQ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: Concentration-Response Counterscreen for Redox Active Inhibitors of Caspase-1: Cysteine. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.31, ALogP 2.43, HBA 4, HBD 0, PSA 55.84, QED 0.82
Compound (SMILES): N#Cc1cc2cc3ccccc3nc2n2c(=O)c3ccccc3nc12
InChIKey: DXEUAXXJWOWKAV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 322.33, ALogP 3.42, HBA 5, HBD 0, PSA 71.05, QED 0.32
Compound (SMILES): C=CCn1c(SCc2nc3c(c(=O)[nH]c(=O)n3CCCC)n2CCC)nnc1-c1ccccc1
InChIKey: ZMIMLRGAVQPWKB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.61, ALogP 3.83, HBA 9, HBD 1, PSA 103.39, QED 0.26
Compound (SMILES): CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)o1
InChIKey: DECZXRHBRZYNDV-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 447.52, ALogP 3.59, HBA 8, HBD 1, PSA 102.91, QED 0.31
Compound (SMILES): CCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: YSWVIGJDOZEAPY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.26, ALogP 3.31, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCCO2
InChIKey: CGRQZIGVGOUXFG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.33, ALogP 3.28, HBA 4, HBD 1, PSA 64.63, QED 0.91
Compound (SMILES): Cc1cnc(NC(=O)COc2cccc3c2OC(C)(C)C3)s1
InChIKey: RKPYXUIQMMCZBS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.4, ALogP 3.18, HBA 5, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2(C)C)cc1
InChIKey: HJIPNYHJZRQCIQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.42, ALogP 2.49, HBA 4, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): O=C(NCc1ccco1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: SAPOSVJNZZINQV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.4, ALogP 1.23, HBA 5, HBD 1, PSA 88.85, QED 0.88
Compound (SMILES): CN(/C=C/C1=[N+](C)c2ccccc2C1(C)C)c1ccccc1.[I-]
InChIKey: KRIZVVAIVKKTCS-UHFFFAOYSA-M
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 291.42, ALogP 4.34, HBA 1, HBD 0, PSA 6.25, QED 0.76
Compound (SMILES): CNCCCOc1ccc2c(c1)CCC2.O=C(O)C(=O)O
InChIKey: MPTOSZXJYQVMEC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 205.3, ALogP 2.16, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3nc(N4CCCCC4)sc3c2)CC1
InChIKey: JESCYCMVUIOECS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.52, ALogP 3.2, HBA 6, HBD 0, PSA 65.98, QED 0.79
Compound (SMILES): Sc1nc(-c2ccc(Br)cc2)cn1CCc1ccccc1
InChIKey: RPBHAPZWIFJSLU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 9959.7 nM (pChEMBL 5)
Descriptors: MW 359.29, ALogP 4.84, HBA 3, HBD 1, PSA 17.82, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccccc1NCCOc1ccccc1
InChIKey: PZJKHRQJHJKAFS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 258.28, ALogP 3.09, HBA 4, HBD 1, PSA 64.4, QED 0.49
Compound (SMILES): Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)N3CCN(c4ccc(F)cc4)CC3)n2n1
InChIKey: HPHQQLCGYWKINR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 476.52, ALogP 2.3, HBA 8, HBD 2, PSA 107.76, QED 0.41
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)N1CCCCC1)CCCC2
InChIKey: NPOPXYSUJPIWGH-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 315.44, ALogP 2.94, HBA 4, HBD 0, PSA 56.99, QED 0.8
Compound (SMILES): Cc1ccc(SCc2n[nH]c3c2C2(CCSCC2)C(C#N)=C(N)O3)cc1
InChIKey: OYSSCFVSXZJISP-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 384.53, ALogP 3.86, HBA 6, HBD 2, PSA 87.72, QED 0.78
Compound (SMILES): Cc1c(C(=O)NC(C)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3
InChIKey: NGADIZUWQWVSSS-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 367.47, ALogP 3.59, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CN(CCO)c1cc(N2CCN(C(=O)c3ccco3)CC2)c2nonc2c1[N+](=O)[O-]
InChIKey: QFZNNKQLVVYZDY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.39, ALogP 1.11, HBA 10, HBD 1, PSA 142.22, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)COc2ccc(F)cc2)CC1
InChIKey: ILORNMJYUMNQSC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.52, ALogP 1.48, HBA 6, HBD 1, PSA 88.18, QED 0.62
Compound (SMILES): CCN=C(S)Nc1ccc(C2(c3ccc(NC(S)=NCC)c(C)c3)CCCCC2)cc1C
InChIKey: CHROFBZLOXGJSV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 468.74, ALogP 6.99, HBA 2, HBD 4, PSA 48.78, QED 0.21
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)N1CCc2ccccc21
InChIKey: QRLIMXPOGKHJHV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.52, ALogP 3.22, HBA 4, HBD 0, PSA 70.58, QED 0.65
Compound (SMILES): COc1ccc(-c2cn3cccnc3n2)cc1Br
InChIKey: YBONWBBFDFUEBN-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 304.15, ALogP 3.17, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl.O.O
InChIKey: RZFNKJVCPDLQQA-FXAGWRDUSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Cc1ccn(C)c(=N)c1
InChIKey: JIPSHGIBKGDJHE-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 122.17, ALogP 0.81, HBA 2, HBD 1, PSA 28.78, QED 0.53
Compound (SMILES): Fc1ccc(CNc2nc3ccccc3n3cnnc23)cc1
InChIKey: UGVXQCIYGHAKGA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.31, ALogP 3.03, HBA 5, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: VKVFFKQDOHPWSR-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 423.42, ALogP 3.68, HBA 8, HBD 0, PSA 97.09, QED 0.42
Compound (SMILES): COCCCNC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21
InChIKey: MEOQRSOJYJRCTL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.45, ALogP 3.09, HBA 5, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): COc1cc2c(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)cn(CC(C)C)c(=O)c2cc1OC
InChIKey: HMGYFRIURFCWJD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 477.61, ALogP 4.33, HBA 6, HBD 0, PSA 64.01, QED 0.53
Compound (SMILES): Cc1nn(C)c(C)c1CNC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2
InChIKey: CICXRXAEOQOGEH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.48, ALogP 3.89, HBA 7, HBD 2, PSA 76.77, QED 0.65
Compound (SMILES): CCc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccccc3)c(C)o2)cc1
InChIKey: UBNZYJHFXQZPIU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.51, ALogP 3.78, HBA 4, HBD 1, PSA 78.19, QED 0.59
Compound (SMILES): CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CCCN1CCCCC1C
InChIKey: DIPQUOCUROXXET-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 420.61, ALogP 5.28, HBA 6, HBD 1, PSA 58.87, QED 0.48
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CCCC2)cc1
InChIKey: CJKPBSUQNAAOAI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.63, ALogP 3.69, HBA 5, HBD 1, PSA 96.44, QED 0.5
Compound (SMILES): CCCc1cc(N2CCCC2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: WMJIKSKVVSLNIH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.44, ALogP 4.26, HBA 4, HBD 0, PSA 33.43, QED 0.72
Compound (SMILES): CCCC1c2ccc(C)n2CCN1C(=O)Nc1ccc(F)cc1
InChIKey: ZHSHKOCEFHHTCH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.39, ALogP 4.32, HBA 2, HBD 1, PSA 37.27, QED 0.9
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)n1
InChIKey: ALOVEIZGNXVYOU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.45, ALogP 1.03, HBA 8, HBD 1, PSA 122.74, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: IIXPCDRSYVHBBJ-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.36, ALogP 2.37, HBA 6, HBD 1, PSA 115.61, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2cccnc2)cc1
InChIKey: MNNJBPNSVZYTSA-DHZHZOJOSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.37, ALogP 4.03, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): Cc1cccc(NC(=O)c2sc3nc4c(c(-c5ccco5)c3c2N)CCC4)c1
InChIKey: AWUGPTPBQPILJT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.48, ALogP 5.19, HBA 5, HBD 2, PSA 81.15, QED 0.51