lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc32)c(C)c1
InChIKey: RSGULHBGFRRPOD-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 471.58, ALogP 3.23, HBA 5, HBD 1, PSA 96.02, QED 0.72
Compound (SMILES): CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCC(=O)OC[C@@H]2O[C@H](c3ccccc3)C=C[C@@H]2Oc2ccc(OC)cc2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: SAWHRHMIGZCUFS-YZTXTRLJSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 772.89, ALogP 7.16, HBA 12, HBD 1, PSA 141.6, QED 0.04
Compound (SMILES): CCC(C)N(C(=O)CSc1nc2cc(OC)ccc2[nH]1)C1CCS(=O)(=O)C1
InChIKey: VRMIWIQZSKOJOT-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 411.55, ALogP 2.48, HBA 6, HBD 1, PSA 92.36, QED 0.7
Compound (SMILES): Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1ccc(Br)cc1
InChIKey: UQILDYXMCYUCGV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 408.26, ALogP 5.21, HBA 4, HBD 1, PSA 68.02, QED 0.51
Compound (SMILES): CCC(C(=O)OCc1cc(=O)n2nc(C)sc2n1)c1ccccc1
InChIKey: ZSSZQJISUUOZJJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.41, ALogP 2.7, HBA 7, HBD 0, PSA 73.56, QED 0.67
Compound (SMILES): O=C1OC(CC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c2ccccc21
InChIKey: KGFSBIWUTCOWGB-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 423.86, ALogP 4.18, HBA 6, HBD 0, PSA 85.53, QED 0.55
Compound (SMILES): O=C(OC[C@@H](O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12
InChIKey: GWOFUCIGLDBNKM-ZDUSSCGKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.81, ALogP 3.14, HBA 6, HBD 3, PSA 91.68, QED 0.58
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(=O)(=O)NCc1nc2ccccc2[nH]1
InChIKey: LOCIRYVNCDHNRF-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 520.62, ALogP 5.7, HBA 6, HBD 3, PSA 112.66, QED 0.25
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C(Cc1ccccc1)N1Cc2ccccc2C1=O
InChIKey: OWKDQOHUYYOUGO-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 414.46, ALogP 3.68, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): C[C@H](N)CN1CCc2ccc(Br)cc21.C[C@H](N)CN1CCc2ccc(Br)cc21.O=C(O)/C=C/C(=O)O
InChIKey: OVMCXOXPVJBUSU-SQWFREPVSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 255.16, ALogP 2.16, HBA 2, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): COc1ccc(/C=C\c2onc(C)c2S(=O)(=O)N2CCC(C(=O)Nc3ccccc3OC)CC2)cc1
InChIKey: OXVVRVKXVMATLN-RAXLEYEMSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 511.6, ALogP 4.21, HBA 7, HBD 1, PSA 110.97, QED 0.48
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@]3(C)C[C@@H](O)C3[C@](C)(CO)[C@H](O)[C@@H](O)C[C@]34C)[C@H]12
InChIKey: PRAUVHZJPXOEIF-OWUPTRMZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.71, ALogP 4, HBA 5, HBD 5, PSA 118.22, QED 0.36
Compound (SMILES): COc1cc(C(=O)NC(c2ccc(Cl)cc2)c2cc(Cl)c3cccnc3c2O)cc(OC)c1OC
InChIKey: SIUMFUGOFYRJIX-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 513.38, ALogP 5.79, HBA 6, HBD 2, PSA 89.91, QED 0.33
Compound (SMILES): CCOC(=O)C1Oc2ccccc2C(c2ccc(C)cc2)=C1C(=O)OC
InChIKey: QLXOXOOFYXFIBE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.39, ALogP 3.29, HBA 5, HBD 0, PSA 61.83, QED 0.79
Compound (SMILES): CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NNC(=O)c1ccccc1
InChIKey: BBHQBEWZEFDHLC-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 433.49, ALogP 0.99, HBA 6, HBD 3, PSA 130.67, QED 0.42
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: UYFPFKNRBSYCON-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498.55, ALogP 4.43, HBA 6, HBD 2, PSA 101.05, QED 0.52
Compound (SMILES): CCC(CC)C(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccc(C(=O)OC)cc1
InChIKey: LMXUYAVNGNMYOA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.55, ALogP 4.43, HBA 6, HBD 0, PSA 74.3, QED 0.52
Compound (SMILES): COc1ccc(N2C(=O)Cc3cc(OC)c(OC)cc3C2c2ccc(F)cc2)cc1
InChIKey: HCEFURMIHHRJSI-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 407.44, ALogP 4.53, HBA 4, HBD 0, PSA 48, QED 0.62
Compound (SMILES): COc1ccc(N2CCN(CCC(=O)c3ccc4ccccc4c3)CC2)cc1
InChIKey: NGIYYMMYYSHHCL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 374.48, ALogP 4.24, HBA 4, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): COc1ccccc1OCCNC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: GFVLOKDQBNJEJR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 412.44, ALogP 2.01, HBA 6, HBD 1, PSA 86.33, QED 0.7
Compound (SMILES): COc1ccc(C(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: IZSBQFRHZADNGX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 406.46, ALogP 2.6, HBA 7, HBD 0, PSA 95.97, QED 0.47
Compound (SMILES): Cc1cccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1
InChIKey: AFOZGXNPMRFVPR-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 382.51, ALogP 5.54, HBA 2, HBD 1, PSA 34.03, QED 0.48
Compound (SMILES): Cn1c(C(=O)Nc2cccc(Cl)c2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: JDFILEUOVOXMSC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.82, ALogP 3.94, HBA 4, HBD 1, PSA 56.03, QED 0.58
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)N2CCN(CCOc3ccccc3)CC2)c1
InChIKey: FAXHEXUEWFLPAB-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 388.49, ALogP 2.27, HBA 5, HBD 0, PSA 66.92, QED 0.68
Compound (SMILES): CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)c1ccccc1
InChIKey: ILAYQDHAAUVZKU-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 485.39, ALogP 3.6, HBA 5, HBD 0, PSA 83.99, QED 0.58
Compound (SMILES): COc1ccc(CNc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)cc1
InChIKey: LBDYIULRQFPZCG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.4, ALogP 4.8, HBA 6, HBD 1, PSA 65.5, QED 0.59
Compound (SMILES): CCOc1ccccc1NC(=O)Cc1csc(COc2cccc(C)c2)n1
InChIKey: NKENYBFWEHOGRT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.49, ALogP 4.61, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): C=CCC1(C(=O)NCCO)CCN(C(=O)OC(C)(C)C)CC1
InChIKey: FKIZIHFHDMYCSP-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 312.41, ALogP 1.69, HBA 4, HBD 2, PSA 78.87, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4ccc(C)c(C)c4)ccc32)cc1
InChIKey: FAUGFTJVBGODPJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.62, ALogP 4.55, HBA 4, HBD 1, PSA 83.55, QED 0.59
Compound (SMILES): Cc1ccc2oc3c(c(=O)c2c1)C(c1ccc(O)cc1)N(Cc1ccc2c(c1)OCO2)C3=O
InChIKey: PJIJHBVTKCTXOK-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 441.44, ALogP 4.28, HBA 6, HBD 1, PSA 89.21, QED 0.51
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C3CCC3)CC2)c1C
InChIKey: SJWQJLGVHRIXDU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.51, ALogP 2.55, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): CCC(C)N(C(=O)CSc1nnc(NC(C)C)s1)C1CCS(=O)(=O)C1
InChIKey: GWAWXHFYNABYKJ-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 406.6, ALogP 2.26, HBA 8, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCCc4ccccc43)sc2c1)c1ccc(F)cc1
InChIKey: PGXIOIQNPSOUOZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 477.59, ALogP 5.76, HBA 5, HBD 1, PSA 62.3, QED 0.37
Compound (SMILES): Cc1ccc2c(=O)cc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)oc2c1
InChIKey: UKMBGHRRPPLFQT-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 = 177827.9 nM (pChEMBL 3.75)
Descriptors: MW 382.44, ALogP 3.39, HBA 5, HBD 2, PSA 102.4, QED 0.72
Compound (SMILES): CCCc1nn2cc(-c3ccc(C)c(C)c3)nc2s1
InChIKey: QMJAQSRKWCSLKL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 271.39, ALogP 4.03, HBA 4, HBD 0, PSA 30.19, QED 0.72
Compound (SMILES): CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)C/C=C\[C@@H]1C
InChIKey: PYXLMBZKGJVRMV-WCXQWMLDSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 479.6, ALogP 2.92, HBA 7, HBD 1, PSA 108, QED 0.52
Compound (SMILES): Cc1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4C)cc3[C@H]3C=CC[C@H]32)cc1
InChIKey: LRBFOZKFZIWXDV-LZCXECNNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 465.02, ALogP 6.58, HBA 3, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3c(C)oc4nc(C)nc(N5CCOCC5)c34)CC2)c1
InChIKey: OUBLISYNXZXRKJ-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 449.56, ALogP 3.26, HBA 7, HBD 0, PSA 74.94, QED 0.61
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COc4ccccc4C(C)(C)C)cc3)sc2c1
InChIKey: PEAUFIIENZKHDY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 430.57, ALogP 6.59, HBA 4, HBD 1, PSA 51.22, QED 0.39
Compound (SMILES): O=C(CS(=O)(=O)c1cccc2nsnc12)Nc1ccc(F)cc1F
InChIKey: WGPNLQUEXKZUCE-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 369.37, ALogP 2.38, HBA 6, HBD 1, PSA 89.02, QED 0.76
Compound (SMILES): CCN(CCCNC(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1)c1cccc(C)c1
InChIKey: BKAHTXKKKKLMBY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.6, ALogP 5.19, HBA 5, HBD 1, PSA 54.34, QED 0.38
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)NCCc2nc(C)cc(C)n2)no1
InChIKey: OBOMPCDTKLDSDT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 398.49, ALogP 3.35, HBA 7, HBD 1, PSA 90.14, QED 0.58
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CO)Cc1ccc(O)cc1
InChIKey: ICDMLAQPOAVWNH-HAAQQRBASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.66, ALogP 6.45, HBA 3, HBD 3, PSA 69.56, QED 0.17
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIKey: HELOXYQMEXMGPI-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 377.47, ALogP 2.26, HBA 4, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C1=O
InChIKey: HMMMABCRUWFTQZ-DCLXLUIPSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 541.67, ALogP 2.57, HBA 8, HBD 2, PSA 117, QED 0.43
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2Br)oc2ccc3c(c12)C(=O)CC(C)(C)O3
InChIKey: NXYCWCKUGYOTCD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 442.31, ALogP 5.18, HBA 4, HBD 1, PSA 68.54, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)NCC(c1ccco1)N1CCc2ccccc21
InChIKey: OCRLSGANSUNJAV-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 362.43, ALogP 3.82, HBA 4, HBD 1, PSA 54.71, QED 0.72
Compound (SMILES): O=C(COC(=O)c1ccc(F)cc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: WRYOOGRAAKZTHP-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 474.87, ALogP 2.43, HBA 6, HBD 1, PSA 102.01, QED 0.65
Compound (SMILES): CCOC(=O)c1cnn(-c2cccc(F)c2)c1C1CCNCC1
InChIKey: NMWOMYDHQNQXRL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 317.36, ALogP 2.66, HBA 5, HBD 1, PSA 56.15, QED 0.88
Compound (SMILES): Oc1cccc2cc(NCc3ccccc3F)cnc12
InChIKey: XNUWIVAVXNCJSI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 20434 nM (pChEMBL 4.690000057220459)
Descriptors: MW 268.29, ALogP 3.69, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC(=O)c1ccc(-c2cccc([C@H]3[C@@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1
InChIKey: UWRKNUHLIMKYAG-FKTIWSFWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 435.57, ALogP 6.47, HBA 2, HBD 0, PSA 37.38, QED 0.34
Compound (SMILES): O=C(CCOc1ccccc1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
InChIKey: IKACTTBPCJPDMP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 4.83, HBA 5, HBD 0, PSA 55.32, QED 0.44
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CCC3)CC2)cc1
InChIKey: VFDRGZLSHBFWNJ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 481.62, ALogP 3.48, HBA 5, HBD 0, PSA 78, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c[nH]cn3)C2)c1C
InChIKey: QHYZEGUSTPMRTK-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 362.46, ALogP 2.07, HBA 4, HBD 2, PSA 95.16, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)CC1
InChIKey: JZYZOMGZTDUGLA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 496.01, ALogP 6.08, HBA 6, HBD 0, PSA 46.42, QED 0.3
Compound (SMILES): CCCC1=Nc2cc(C(=O)NCc3ccccc3)ccc2Sc2ccccc21
InChIKey: QMBIHWPGDYXDIT-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 386.52, ALogP 6, HBA 3, HBD 1, PSA 41.46, QED 0.58
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)Nc1ccc(Cl)cc1
InChIKey: YMCNPNSIVMKOGG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.94, ALogP 2.95, HBA 4, HBD 2, PSA 95.58, QED 0.68
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(CCc4ccccc4)c3n2)CC1
InChIKey: DKQSPIGXWJGMKW-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 426.52, ALogP 2.85, HBA 7, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): COc1cc(OC)c2c(-c3cccc(-c4ccc(C(C)=O)cc4)c3)cc(=O)oc2c1
InChIKey: ZTMDVTXFGUWPEU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.43, ALogP 5.35, HBA 5, HBD 0, PSA 65.74, QED 0.33
Compound (SMILES): CCc1noc(C)c1C(=O)N(CCC(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: VIDRGEDXMYZPNA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.52, ALogP 2.72, HBA 7, HBD 2, PSA 127.22, QED 0.56
Compound (SMILES): COCC(=O)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1
InChIKey: ZZDAVRATEJNMKZ-INIZCTEOSA-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 289.38, ALogP 1.55, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): Cc1ccc(Cn2c(=O)n(-c3cccc(C(F)(F)F)c3)c(=O)c3c(C)c(C)sc32)c(C)c1
InChIKey: RULIQBKAFUYUAO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 458.51, ALogP 5.51, HBA 5, HBD 0, PSA 44, QED 0.41
Compound (SMILES): COc1cccc(CN2CCN(Cc3ccco3)CC2)c1.O=C(O)C(=O)O
InChIKey: DSZOJQXTCLXHNQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 286.38, ALogP 2.61, HBA 4, HBD 0, PSA 28.85, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cc(F)c(Br)cc2F)CC1
InChIKey: NMTDUKKWXPSUAR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 539.38, ALogP 2.19, HBA 6, HBD 0, PSA 93.22, QED 0.55
Compound (SMILES): Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(CCN(C)C)c2n1
InChIKey: VNHNMSDTKMENIT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.5, ALogP 3.98, HBA 6, HBD 1, PSA 58.87, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC2=NC(c3cccc(F)c3)CC(=O)N2)cc1
InChIKey: KRQBHCAFUNACJQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.42, ALogP 3.47, HBA 3, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): CC(=O)OC[C@@H]1O[C@H](C/C=N\OCC[C@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C=C[C@@H]1OC(C)=O
InChIKey: NTCLVKQZBMNHRK-LWJFIBGYSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 511.52, ALogP 1.41, HBA 12, HBD 0, PSA 145.25, QED 0.09
Compound (SMILES): COc1cccc(C(=O)OCC(=O)c2ccc(Br)s2)c1OC
InChIKey: UNASLNXWIAZAQO-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 385.24, ALogP 3.57, HBA 6, HBD 0, PSA 61.83, QED 0.56
Compound (SMILES): COc1ccc(C)cc1Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(C)cc1
InChIKey: LWDFBZOLAPHCBK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.52, ALogP 6.46, HBA 5, HBD 1, PSA 51.97, QED 0.35
Compound (SMILES): Fc1ccccc1N=C(S)Nc1ccccc1F
InChIKey: ZBMLHTDWAFZBDE-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 264.3, ALogP 3.99, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cn1nnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIKey: MHOXBMBHGZLHEO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.99, ALogP 4.3, HBA 7, HBD 1, PSA 86.11, QED 0.63
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc2ccc(C)nc12
InChIKey: KYFNIJBTYYJDEB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.37, ALogP 4.19, HBA 3, HBD 1, PSA 51.22, QED 0.79