lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNC(=O)c2cc(Nc3ccccc3C)nc3ccccc23)cc1
InChIKey: GEAZREXDWSRROR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.48, ALogP 5.23, HBA 4, HBD 2, PSA 63.25, QED 0.47
Compound (SMILES): CCCC.CCCCCCCC.CCCCCCCCCCCCCCC/C=C\[C@H](O)[C@@H](NC(=O)CCCCCCCCCCCCC)OC
InChIKey: LHZSSYKVLGYMJA-DUEIPGFGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 710.27
Compound (SMILES): COc1ccc(Cn2c(SCc3ccc(C(=O)NCc4cccs4)cc3)nc3cccnc32)cc1
InChIKey: JEKLVSDUJVDVGV-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 500.65, ALogP 5.77, HBA 7, HBD 1, PSA 69.04, QED 0.26
Compound (SMILES): COc1ccccc1CCNC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O
InChIKey: VMFVPBDNTHCFSO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 433.5, ALogP 4.76, HBA 5, HBD 1, PSA 81.68, QED 0.42
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC2CCCO2)/c1=N\C(=O)c1ccc(C)cc1
InChIKey: SZSMWRGDIKOBHK-OLFWJLLRSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 486.53, ALogP 3.05, HBA 8, HBD 0, PSA 104.26, QED 0.32
Compound (SMILES): N#C/C(=C\c1cccn1S(=O)(=O)c1cccc(C#N)c1)S(=O)(=O)c1ccc(F)cc1
InChIKey: GTRVPJBVKDIFNU-UDWIEESQSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 441.47, ALogP 3.07, HBA 7, HBD 0, PSA 120.79, QED 0.44
Compound (SMILES): Cc1cnc(C(=O)OCC(=O)c2ccc(Br)s2)cn1
InChIKey: DNJGOYYMKARHGL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.19, ALogP 2.65, HBA 6, HBD 0, PSA 69.15, QED 0.63
Compound (SMILES): COc1ccc(C(CNC(=O)COc2ccc(F)cc2Cl)N2CCOCC2)cc1
InChIKey: CTBHDHVMLKZJBY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 422.88, ALogP 3.06, HBA 5, HBD 1, PSA 60.03, QED 0.71
Compound (SMILES): CCCCCCSc1ccc(-c2nc3ccc(C)cn3c2NCc2ccccc2)cc1OC.O=C(O)C(F)(F)F
InChIKey: SRLMDSRQXMLJJY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 459.66, ALogP 7.6, HBA 5, HBD 1, PSA 38.56, QED 0.19
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCNC(=O)C2)c(C)c1
InChIKey: GVKJKAXBIZZELU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 268.34, ALogP 0.42, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): COC(=O)c1cc2oc(C)cc2n1CC(=O)Nc1ccc(C(C)C)cc1
InChIKey: HNZKCNRLXVSHBD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.41, ALogP 4.09, HBA 5, HBD 1, PSA 73.47, QED 0.7
Compound (SMILES): Cc1nc(N2CCCC2)c2c(C(=O)Nc3ccc(Br)cc3F)c(C)oc2n1
InChIKey: LCXNUPQXXZTSIF-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 433.28, ALogP 4.59, HBA 5, HBD 1, PSA 71.26, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2cc3c(Cl)nc4ccc(C)cc4c3s2)c(Cl)c1
InChIKey: JLDRHIONXATANF-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 401.32, ALogP 6.63, HBA 3, HBD 1, PSA 41.99, QED 0.38
Compound (SMILES): COc1ccc(-c2nsc(NC(=O)C(C)Oc3ccc(Cl)c(C)c3)n2)cc1
InChIKey: ZONAEKBEQSPYLR-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.89, ALogP 4.58, HBA 6, HBD 1, PSA 73.34, QED 0.65
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCCC2)s1)c1ccc(F)cc1
InChIKey: ZICCTVBWENDLLP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 370.43, ALogP 2.1, HBA 6, HBD 1, PSA 92.26, QED 0.83
Compound (SMILES): COc1cccc(C(=O)n2nc(-c3cccnc3)nc2NCc2ccc(F)cc2)c1
InChIKey: ZCDQILSVGWQXQB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.42, ALogP 3.79, HBA 7, HBD 1, PSA 81.93, QED 0.53
Compound (SMILES): Cc1ccc(CSc2nc3ccc(NC(=O)COc4ccccc4F)cc3s2)cc1
InChIKey: CULFYAPPGRHHLN-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 438.55, ALogP 6.05, HBA 5, HBD 1, PSA 51.22, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)C(C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1Cl
InChIKey: PDGHOIJKYLRLHD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 451.91, ALogP 4.06, HBA 7, HBD 1, PSA 91.04, QED 0.49
Compound (SMILES): COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2nc(SC)ncc2Cl)cc1Cl
InChIKey: ANXKZMTXIPGRHQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 488.35, ALogP 5.74, HBA 7, HBD 1, PSA 94.32, QED 0.21
Compound (SMILES): O=C(Nc1ncccc1O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(O)nc3c2)cc1
InChIKey: OZFJPBASYMHNSN-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 425.43, ALogP 2.42, HBA 7, HBD 5, PSA 157.3, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ncc(N(Cc2ccccc2)Cc2ccco2)c(C(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIKey: HIGHEROITCAMFH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 530.53, ALogP 4.95, HBA 7, HBD 1, PSA 105.4, QED 0.32
Compound (SMILES): O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: ZKOBPNKKOJRFIA-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 481.59, ALogP 3.23, HBA 4, HBD 1, PSA 69.72, QED 0.54
Compound (SMILES): Cc1ccc(-c2cnc(C3CC3)o2)cc1S(=O)(=O)Nc1ccc(F)cc1Cl
InChIKey: IAIYQCNOPWZTNK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406.87, ALogP 5.12, HBA 4, HBD 1, PSA 72.2, QED 0.64
Compound (SMILES): CN1CCN(c2ncnc3ccc(-c4ccoc4)cc23)CC1
InChIKey: ZKVZAERYCCRXBT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 294.36, ALogP 2.64, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): O=[N+]([O-])c1cc(-c2nc(-c3cccnc3)no2)ccc1NCc1ccccc1
InChIKey: VNWQHPQQFNZWRD-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 373.37, ALogP 4.32, HBA 7, HBD 1, PSA 106.98, QED 0.4
Compound (SMILES): CN(C)C[C@@H](O)c1ccc(Cl)c2ccccc12.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: VAGOADMLDBRNCD-PFEQFJNWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 249.74, ALogP 3.09, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(=O)n(Cc4cccs4)ccc3nc2C)cc1
InChIKey: XIPGWQAYOHHMGE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 419.51, ALogP 3.75, HBA 6, HBD 1, PSA 73.22, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCC2(CCN(c3ccccn3)CC2)CC1
InChIKey: WVDBMMCTLMMZAL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.43, ALogP 1.72, HBA 4, HBD 0, PSA 53.51, QED 0.83
Compound (SMILES): CCCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccccc4Cl)cc3)nc2s1
InChIKey: XUMNCKKHOVFXIT-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 496.98, ALogP 4.76, HBA 8, HBD 1, PSA 102.66, QED 0.35
Compound (SMILES): Cc1ccc(OCc2cc(=O)n3c(-c4ccccc4)csc3n2)cc1
InChIKey: ODDBLJYENUSBAP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.43, ALogP 4.31, HBA 5, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): O=C(Nc1ccncc1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl
InChIKey: SPFKSVQJKOWICO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 456.96, ALogP 3.5, HBA 5, HBD 1, PSA 82.61, QED 0.63
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2c[nH]c(=O)[nH]c2=O)c1
InChIKey: YZYHXISBZZXETR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.28, ALogP 1.32, HBA 3, HBD 4, PSA 106.85, QED 0.66
Compound (SMILES): Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(F)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: LCKUSGMZQCVRFY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 487.94, ALogP 3.01, HBA 8, HBD 1, PSA 90.92, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1S(=O)(=O)N1CCCCCC1
InChIKey: VQQHRGSYXFBYJV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.54, ALogP 3.8, HBA 5, HBD 1, PSA 92.78, QED 0.71
Compound (SMILES): CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc5c(c4)OCO5)c(OC)c3)N[C@@](CC(C)C)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: VKJNQWBNCYTPQT-AWFQKUFXSA-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 508.57, ALogP 3.31, HBA 8, HBD 1, PSA 103.4, QED 0.45
Compound (SMILES): Cc1nc(N2CCCC2)c2c(C(=O)Nc3ccc(C)c(Cl)c3)c(C)oc2n1
InChIKey: IPWPKTVBXOKOKY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.87, ALogP 4.65, HBA 5, HBD 1, PSA 71.26, QED 0.71
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN(C)C)ccc2Cl)cc1Cl
InChIKey: MNARHSGRWBZYML-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.38, ALogP 3.78, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): O=C(O)/C=C\c1c[nH]cn1
InChIKey: LOIYMIARKYCTBW-UPHRSURJSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 138.13, ALogP 0.51, HBA 2, HBD 2, PSA 65.98, QED 0.58
Compound (SMILES): COC(=O)NCc1c(C)nn(-c2ccccc2)c1-n1cccc1
InChIKey: DDLACUZKZJJIGR-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.36, ALogP 2.83, HBA 5, HBD 1, PSA 61.08, QED 0.81
Compound (SMILES): COc1ccccc1NC(=O)c1ncoc1-c1ccco1
InChIKey: WJSUAEYKIHUPRB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 284.27, ALogP 3.2, HBA 5, HBD 1, PSA 77.5, QED 0.8
Compound (SMILES): N#CC1=C2SCN(C3CCCCC3)CN2C(=O)CC1c1c(F)cccc1Cl
InChIKey: HVJHMGWVWQUUCI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.93, ALogP 4.83, HBA 4, HBD 0, PSA 47.34, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4c(C)noc4C)C3)C2)cc1
InChIKey: NMLSZMPLFQUCQI-JOCHJYFZSA-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 412.49, ALogP 3.46, HBA 5, HBD 1, PSA 87.91, QED 0.83
Compound (SMILES): Cc1cccc(N(Cc2ccccc2)C(=O)c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)c1
InChIKey: JBYKJROOHJHAFW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 478.61, ALogP 4.64, HBA 4, HBD 0, PSA 66.92, QED 0.52
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)CC1
InChIKey: MDXVPIYIYKXGBC-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 473.39, ALogP 2.71, HBA 5, HBD 0, PSA 83.99, QED 0.61
Compound (SMILES): CCCCN(CC)C(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIKey: SBWZPRKHPSJZDX-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 354.48, ALogP 4.67, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)N1CC2(CCN(C(=O)c3ccco3)CC2)C1
InChIKey: JAVMIXJRFGSGHE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.39, ALogP 3.05, HBA 3, HBD 1, PSA 65.79, QED 0.91
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1
InChIKey: FHMHXDKKZXDKLP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 456.54, ALogP 4.47, HBA 6, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCC(c2ccncc2)CC1
InChIKey: BZEATUJQRIMEQR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 366.87, ALogP 3.31, HBA 4, HBD 0, PSA 59.5, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(F)c(C(=O)Nc3c(C)cccc3C)c2)cc1
InChIKey: BVDAIVGCLQSFNS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 592.66, ALogP 6.4, HBA 5, HBD 1, PSA 92.78, QED 0.22
Compound (SMILES): Cc1cccc(-n2ccnc2SCC(=O)Nc2cccc3ccccc23)c1
InChIKey: PXPZZDDGNZNQME-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.48, ALogP 5.06, HBA 4, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)c2nnn(-c3ccc(C)c(Cl)c3)c2C)cc1
InChIKey: ZQQXDGSJUDHMMA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.85, ALogP 3.38, HBA 6, HBD 0, PSA 74.08, QED 0.7
Compound (SMILES): CCCCCn1c(CNC(=O)c2ccccc2)nc2ccccc21
InChIKey: FLANVFIOIKKJMA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 321.42, ALogP 4.16, HBA 3, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): Cn1c(SCc2ccc(F)cc2)nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc21
InChIKey: KMWVSTUGJNOUFC-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 439.94, ALogP 5.59, HBA 4, HBD 1, PSA 46.92, QED 0.4
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(C(=O)Nc3ccccc3)C2)CC1
InChIKey: KHKBVDOOQCOLQE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.49, ALogP 3.58, HBA 3, HBD 1, PSA 57.58, QED 0.87
Compound (SMILES): COc1cccc(/C=C(\C#N)c2nc3ccccc3c(=O)[nH]2)c1OC
InChIKey: BFXUFVGKUWYEJK-JLHYYAGUSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 333.35, ALogP 3, HBA 5, HBD 1, PSA 88, QED 0.74
Compound (SMILES): CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(Cl)ccc1OC
InChIKey: KLYFGZAHLNPYCZ-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 465.98, ALogP 5.36, HBA 6, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): C=CC[C@@H]1C=C[C@H](Oc2ccc(C)cc2)[C@H](COC(=O)NCc2cccc3ccccc23)O1
InChIKey: NVFVGUCHECTBCR-NPAAKHOSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 443.54, ALogP 5.72, HBA 4, HBD 1, PSA 56.79, QED 0.45
Compound (SMILES): O=C(c1ccc2c(c1)CCCC2)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIKey: FDBGOSPFTJQUQR-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 395.5, ALogP 4.28, HBA 4, HBD 0, PSA 36.44, QED 0.65
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)CC1
InChIKey: GQNJDXHBSPVJOH-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 529.06, ALogP 3.25, HBA 6, HBD 0, PSA 82.93, QED 0.52
Compound (SMILES): COc1cc(C(c2cc3c(cc2O)OCO3)N2CCOCC2)cc(OC)c1OC
InChIKey: MDTSGAWUGIJIMV-UHFFFAOYSA-N
Target: Mothers against decapentaplegic homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P84022
Assay: PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Secondary Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 715 (Primary dose response assay preceding this secondary confirmation assay.), 630 (Primary screen preceding this secondary confirmation assay.)]
Measurement: IC50 = 9658.01 nM (pChEMBL 5.010000228881836)
Descriptors: MW 403.43, ALogP 2.57, HBA 8, HBD 1, PSA 78.85, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCC(C)CC4)nn3)c2)s1
InChIKey: MHKXBPLAVQERAI-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.58, ALogP 4.55, HBA 6, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): CC(=O)OCC1OC(C#Cc2ccc(Br)cc2)C=CC1OC(C)=O
InChIKey: BALLZEPHHXBGEM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.23, ALogP 2.62, HBA 5, HBD 0, PSA 61.83, QED 0.45
Compound (SMILES): CN[C@@H](C)CCC=C(C)C.CN[C@@H](C)CCC=C(C)C.O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O
InChIKey: WSXKZIDINJKWPM-QXEGWHNISA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 141.26, ALogP 2.34, HBA 1, HBD 1, PSA 12.03, QED 0.59
Compound (SMILES): COc1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc(OC)c1O
InChIKey: NKXSPUCIBBBODP-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.45, ALogP 2.78, HBA 8, HBD 2, PSA 111.39, QED 0.68
Compound (SMILES): COc1cccc(CNC(=O)CN2N=C(c3ccc(C)cc3)CCC2=O)c1
InChIKey: INMIEBDIHSBOAZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 365.43, ALogP 2.65, HBA 4, HBD 1, PSA 71, QED 0.86
Compound (SMILES): COc1ncc2nc(C)c(=O)n(CCC#N)c2n1
InChIKey: QKGKZNUMUROEGV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.24, ALogP 0.42, HBA 7, HBD 0, PSA 93.69, QED 0.78
Compound (SMILES): COc1ncc2nc(CCc3ccccc3)c(=O)n(Cc3cccs3)c2n1
InChIKey: QGPIDTWBSVGMIY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.46, ALogP 3.09, HBA 7, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2)c1C
InChIKey: PULXWZNLZSMLTM-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 455.54, ALogP 5.48, HBA 6, HBD 1, PSA 77.13, QED 0.28
Compound (SMILES): CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WUGBUBPPCFZIOB-LGTGAQBVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.45, ALogP 2.86, HBA 5, HBD 2, PSA 105.84, QED 0.57
Compound (SMILES): COc1ccc(CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1OC
InChIKey: LLWHFLXHIMPSDW-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 446.57, ALogP 3.84, HBA 5, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): CN(c1ccc(OCC(=O)OCc2nnc(-c3ccccc3)o2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ANULILJCBYKEGX-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 513.96, ALogP 4.34, HBA 8, HBD 0, PSA 111.83, QED 0.3
Compound (SMILES): O=C(OCC1CCCO1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)c1ccccc1S2(=O)=O
InChIKey: DBJIBIXTPBUJTO-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 529.97, ALogP 4.81, HBA 6, HBD 0, PSA 89.98, QED 0.44
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccccc1CC
InChIKey: HTTOFYODKOQGKS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.43, ALogP 4.5, HBA 6, HBD 1, PSA 77.52, QED 0.64
Compound (SMILES): CC1CN(C(=O)COC(=O)/C=C/c2ccc(C(F)(F)F)cc2)CC(C)O1
InChIKey: YDHBFXOFWIJYBH-VMPITWQZSA-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 371.36, ALogP 2.9, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): CC(Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])c1ccccc1
InChIKey: RXNTVGOPCCYPSL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 404.49, ALogP 2.7, HBA 6, HBD 1, PSA 95.79, QED 0.59
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=O)c4oc5ccc(C)cc5c4C)cc3n2)cc1
InChIKey: INSAXZZKYIKWHZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 396.45, ALogP 5.34, HBA 5, HBD 1, PSA 72.95, QED 0.45
Compound (SMILES): CCc1nn(Cc2ccc(Cl)cc2)c(=O)c2cc3cc(C)ccc3n12
InChIKey: UTSAASPOEVXCEH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.84, ALogP 4.22, HBA 4, HBD 0, PSA 39.3, QED 0.55
Compound (SMILES): CCOc1cc(OP(=S)(OC)OC)nc(CC)n1
InChIKey: FGIWFCGDPUIBEZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 292.3, ALogP 2.33, HBA 7, HBD 0, PSA 62.7, QED 0.71
Compound (SMILES): Cc1oc2ncnc(N3CCCCC3)c2c1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: RHOZWSASJBAAOA-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 473.5, ALogP 4.5, HBA 6, HBD 0, PSA 65.71, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)NC1CC1
InChIKey: YDZWGEOAZMYYNW-NXNFSMPISA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 491.59, ALogP 0.85, HBA 7, HBD 5, PSA 146.22, QED 0.29