lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2cccc(NC(=O)c3cccc4ccccc34)c2n1
InChIKey: WJZUAYVINRLGND-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.37, ALogP 4.95, HBA 2, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2cccnc2)nc1SCC(=O)Nc1sc2c(c1C#N)CCC2
InChIKey: LWMHBSBGDXNSQU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.52, ALogP 4.17, HBA 7, HBD 1, PSA 102.46, QED 0.63
Compound (SMILES): COc1ncc2nc(C)c(=O)n(-c3ccccc3)c2n1
InChIKey: REMVSVLECKCXCI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.28, ALogP 1.49, HBA 6, HBD 0, PSA 69.9, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CCCC(=O)Nc2cccc(C)c2C)c1C
InChIKey: HURYEOSJKLIRJR-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 418.54, ALogP 5.68, HBA 4, HBD 1, PSA 60.33, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCC(=O)N2CCSc3ccccc32)cc1
InChIKey: XXPAIGJSLKSVRN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.48, ALogP 3.72, HBA 5, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): C=C(C)CSc1nc(-c2ccccc2)cc(-c2ccc(OC)cc2)c1C#N
InChIKey: YJMHURPCWDYBKB-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 372.49, ALogP 5.96, HBA 4, HBD 0, PSA 45.91, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCCN3CCC(Cc4ccccc4)CC3)cnn2-c2cccc(Cl)c2)CC1
InChIKey: DOCPBWZIRZMFNX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 606.21, ALogP 6.32, HBA 6, HBD 1, PSA 79.7, QED 0.32
Compound (SMILES): CCOCCCn1c(=N)c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc21
InChIKey: YKOOZYNRSZOPSC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 431.5, ALogP 2.49, HBA 7, HBD 2, PSA 101.48, QED 0.33
Compound (SMILES): Cc1cn2c(=O)cc(COC(=O)c3ccc(NC(=O)C(C)Oc4ccccc4)cc3)nc2s1
InChIKey: DKFGDDIGWJLNRC-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 463.52, ALogP 3.83, HBA 8, HBD 1, PSA 99, QED 0.42
Compound (SMILES): CS(=O)(=O)[O-].Cn1cc(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc12
InChIKey: YILBRAQJWCNJEZ-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 55050.8 nM (pChEMBL 4.260000228881836)
Descriptors: MW 349.42, ALogP 2.52, HBA 2, HBD 0, PSA 8.29, QED 0.41
Compound (SMILES): COCCn1c(C)cc(O)c(C(c2ccccc2Cl)N2CCN(c3ccccc3)CC2)c1=O
InChIKey: ASCTXXXCQOMCRF-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 468, ALogP 4.07, HBA 6, HBD 1, PSA 57.94, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])o2)cc1OC
InChIKey: ITPWWQLETKARBS-HWKANZROSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.27, ALogP 3.1, HBA 6, HBD 0, PSA 91.81, QED 0.35
Compound (SMILES): COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(CC(=O)Nc3ccccc3F)c2=O)cc1OC
InChIKey: RXEISWDWJHJSEG-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 548.57, ALogP 2.71, HBA 8, HBD 2, PSA 120.66, QED 0.3
Compound (SMILES): CCc1cc2c(cc3c(=O)n(CC(=O)NCCc4ccccc4)ncn32)s1
InChIKey: PNZUPJJRERIPNU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.47, ALogP 2.63, HBA 6, HBD 1, PSA 68.4, QED 0.56
Compound (SMILES): COc1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1OC
InChIKey: IDBNKLNCVZZZCQ-CSKARUKUSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 324.34, ALogP 3.63, HBA 6, HBD 1, PSA 77.61, QED 0.77
Compound (SMILES): C=CC1=C(C)C2=N/C1=C\C1=[N+]3[Zn-2][N+]4=C(/C=C5\N=C(/C=C\3C(CCC(=O)O)=C1C)C(CCC(=O)O)=C5C)C(C)=C(C=C)/C4=C/2
InChIKey: XMMLUAGXJHFWAR-RGGAHWMASA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 626.04
Compound (SMILES): O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1ccc(Cl)cn1
InChIKey: SBVZXKPILVVOIC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.58, ALogP 3.23, HBA 5, HBD 1, PSA 81.18, QED 0.67
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc3c(=O)n(Cc4ccco4)ccc3nc2C)c1
InChIKey: ARCZLGJYODKJIV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.44, ALogP 4.22, HBA 5, HBD 1, PSA 77.13, QED 0.57
Compound (SMILES): CCCCc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)CC)cc1
InChIKey: ZCCLAGHOLBWUNI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.52, ALogP 3.99, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): NC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cs1
InChIKey: PCSWVKNNZFTLMQ-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 419.45, ALogP 2.38, HBA 5, HBD 1, PSA 83.71, QED 0.82
Compound (SMILES): CCc1nnc(SCC(=O)Nc2ccc(NC(C)=O)cc2)[nH]1
InChIKey: ODONCDLWBCJAJY-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 319.39, ALogP 2.06, HBA 5, HBD 3, PSA 99.77, QED 0.71
Compound (SMILES): CCC(CO)NC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2
InChIKey: YCDIMWFKUAGXKC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.43, ALogP 1.58, HBA 6, HBD 3, PSA 96.25, QED 0.69
Compound (SMILES): CCOc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)Nc4cccc(Cl)c4C)cn3n2)cc1
InChIKey: UBHHHHRIKACKDO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 590.12, ALogP 7.12, HBA 7, HBD 1, PSA 98.06, QED 0.26
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2cccnc21
InChIKey: ADPCLXSDTGUTDS-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 456.91, ALogP 2.97, HBA 8, HBD 1, PSA 95.22, QED 0.48
Compound (SMILES): CC(C)(O)CCC(C)(C)O
InChIKey: ZWNMRZQYWRLGMM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 146.23, ALogP 1.31, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): C=C(C)COc1ccc2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1
InChIKey: CHNKBXKYMPDRMW-MOPGFXCFSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 460.53, ALogP 3.41, HBA 6, HBD 0, PSA 81.75, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)c2c(NCc3cccc(F)c3)sc3c2CCCC3)c(OC)c1
InChIKey: FZASFWFRIPXILP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.54, ALogP 5.65, HBA 5, HBD 2, PSA 59.59, QED 0.5
Compound (SMILES): COc1ccc(C)cc1Nc1nc2c(S(=O)(=O)c3cc(C)ccc3C)nnn2c2ccsc12
InChIKey: GBFRSUGWHVFBKG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 479.59, ALogP 4.85, HBA 9, HBD 1, PSA 98.48, QED 0.38
Compound (SMILES): Cc1cccc(-n2c(SCC(=O)Nc3ccccc3C)nc3c(oc4ccccc43)c2=O)c1
InChIKey: UHFFHISXSKHEGO-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 455.54, ALogP 5.48, HBA 6, HBD 1, PSA 77.13, QED 0.28
Compound (SMILES): COC(=O)c1c(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)sc(C)c1C
InChIKey: MFPSOSWVFWAZKP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 511.58, ALogP 1.96, HBA 9, HBD 3, PSA 156.97, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3sc4ccccc4c32)cc1
InChIKey: YCCQLUVXAJZXKH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.54, ALogP 4.07, HBA 7, HBD 1, PSA 82.33, QED 0.4
Compound (SMILES): Cc1nn(-c2ccccc2)c(OC(=O)C(C)C)c1Sc1ccccc1
InChIKey: XMTCFFSLMJETDF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.46, ALogP 4.89, HBA 5, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12
InChIKey: HIDVIEJKWAUXHX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.37, ALogP 3.84, HBA 1, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@@H]2[C@@H]3[C@H]([C@@H](O)C[C@@]21C)[C@]1(C)C=CC(=O)C=C1C[C@@H]3Cl
InChIKey: DJHCCTTVDRAMEH-UTSYAYACSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 521.05, ALogP 3.94, HBA 7, HBD 1, PSA 106.97, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3CC(C)CC(C)C3)CC2)cc1C
InChIKey: NDEIDCIQKWCKNJ-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 450.6, ALogP 2.75, HBA 5, HBD 0, PSA 83.99, QED 0.64
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cnc(N3CCCCC3)c3ccccc23)c1
InChIKey: VYOKZHFZXOECRK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 391.47, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2nc(SCC(=O)N3CCCc4ccccc43)sc2c1
InChIKey: DJZUUVXCGUDCMJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 489.62, ALogP 5.63, HBA 6, HBD 1, PSA 71.53, QED 0.36
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1OC
InChIKey: HBVYYMBOAMCTGL-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 434.47, ALogP 2.61, HBA 8, HBD 1, PSA 117, QED 0.25
Compound (SMILES): COc1ccc(N2CCN(c3oc(-c4ccc(COc5cccc(C)c5)o4)nc3C#N)CC2)cc1
InChIKey: QLDIMVWIYQHXPP-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 = 398107.2 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 470.53, ALogP 5.03, HBA 8, HBD 0, PSA 87.9, QED 0.37
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIKey: KOMKGJUGSRJYAA-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  1490 nM (pChEMBL 5.827000141143799)
Descriptors: MW 345.27, ALogP 2.71, HBA 6, HBD 1, PSA 102.95, QED 0.58
Compound (SMILES): CCC(=O)NC(c1ccc(C)s1)c1cc(Cl)c2cccnc2c1O
InChIKey: WLBWBBLRMIYHBP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human platelet-type N-terminally His6-tagged 12-lipoxygenase assessed as conjugated diene product formation using arachidonic acid by UV-vis spectrophotometer analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 360.87, ALogP 4.58, HBA 4, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): Cc1ccc(N2C(=O)N(CC(=O)N3c4ccccc4CC3C)C(=O)C2C)cc1
InChIKey: JJOWLTFIVURDGD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.44, ALogP 3.13, HBA 3, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)NCc2cccn2Cc2ccccc2)c(C)c1
InChIKey: JWQYNTMCGFMDLK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 333.44, ALogP 4.47, HBA 2, HBD 2, PSA 46.06, QED 0.71
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1
InChIKey: AZSJHQOTGPUNMV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.57, ALogP 3.54, HBA 5, HBD 0, PSA 76.15, QED 0.65
Compound (SMILES): CC1=C(/C=C/C(=C/C=C/C(C)=C/C(=O)O)c2ccc(C)cc2)C(C)(C)CCC1
InChIKey: RQANARBNMTXCDM-DKOHIBGUSA-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 376.54, ALogP 7.05, HBA 1, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): CCC(=O)Nc1c(-c2ccc3ccccc3c2)nc2ccccn12
InChIKey: PRFRARGYMHLBDJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.38, ALogP 4.5, HBA 3, HBD 1, PSA 46.4, QED 0.6
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1
InChIKey: IYGIYVMBHNNAMH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.5, ALogP 3.22, HBA 5, HBD 1, PSA 92.78, QED 0.55
Compound (SMILES): Cc1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)n2nc(-c3ccccc3C)nc2n1
InChIKey: CVSGOAMDACIIOI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.48, ALogP 4.75, HBA 6, HBD 0, PSA 49.56, QED 0.45
Compound (SMILES): CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(C)cc1
InChIKey: PLASISVPARCOEL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 490.58, ALogP 4.49, HBA 6, HBD 1, PSA 94.47, QED 0.41
Compound (SMILES): Cc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)C(C)(C)C)cc1
InChIKey: XQRXWYLNAXGOQC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.51, ALogP 5.59, HBA 5, HBD 0, PSA 44.12, QED 0.55
Compound (SMILES): CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)ccc21
InChIKey: AWGYXODYHGTLRV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.91, ALogP 3.12, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)CC2SC(N3CCOCC3)=NC2=O)c(OC)c1
InChIKey: WRBOSGZIUMQPQY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.44, ALogP 1.36, HBA 7, HBD 1, PSA 89.46, QED 0.83
Compound (SMILES): O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccccc1Cl
InChIKey: RULALXOMQARGQG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.82, ALogP 2.52, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCCN(Cc3ccccc3)C2)CC1
InChIKey: LTDBURLAONUXJT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.47, ALogP 3, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cc(Cl)ccc1OC
InChIKey: AXDMKXHEZOWDAM-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 400.82, ALogP 4.45, HBA 5, HBD 2, PSA 89.8, QED 0.64
Compound (SMILES): CCOc1cc(C2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)ccc1O
InChIKey: HIOZZIHHZYHTFN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.49, ALogP 3.64, HBA 6, HBD 3, PSA 104.31, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)c(OC)c1
InChIKey: DYIUFKGSUCUDGS-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 491.53, ALogP 3.68, HBA 9, HBD 1, PSA 104.7, QED 0.37
Compound (SMILES): Cc1cccc(C(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)c1
InChIKey: ZRZFELZELDMTOQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.85, ALogP 4.75, HBA 4, HBD 0, PSA 59.23, QED 0.65
Compound (SMILES): COC(=O)[C@H](N)Cc1ccc(Cl)cc1
InChIKey: FBHPVOLRIXZZMD-SECBINFHSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 213.66, ALogP 1.38, HBA 3, HBD 1, PSA 52.32, QED 0.77
Compound (SMILES): Cc1cc(C)cc(N2C(=O)CSC23C(=O)N(Cc2c(F)cccc2Cl)c2ccccc23)c1
InChIKey: LQIJPUFKGBYXCV-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 466.97, ALogP 5.58, HBA 3, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): COc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4)nn32)c1OC
InChIKey: YMBIITMOEJXYHS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.53, ALogP 4.89, HBA 7, HBD 2, PSA 90.3, QED 0.42
Compound (SMILES): CCOc1ccc2oc(=O)cc(CN3CCN(C(=O)c4cccc(F)c4)CC3)c2c1
InChIKey: LDOKIPKYRRIQPP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.45, ALogP 3.29, HBA 5, HBD 0, PSA 62.99, QED 0.6
Compound (SMILES): CCN1C(NCC2CC2)=N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C
InChIKey: DLILDKGBKMMSST-KRWDZBQOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.43, ALogP 3.88, HBA 5, HBD 1, PSA 53.93, QED 0.77
Compound (SMILES): CCCCS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1
InChIKey: YOOSYBMZEBWGMZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 423.49, ALogP 3.89, HBA 6, HBD 0, PSA 94.31, QED 0.57
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3cc(C)ccc3C)CC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: CRLCKSIYCFPHTJ-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 538.67, ALogP 2.62, HBA 7, HBD 0, PSA 92.16, QED 0.5
Compound (SMILES): O=C(NCCS(=O)(=O)NCc1ccc(F)cc1)c1ccccc1
InChIKey: BFDAJCWHCNRNQK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.39, ALogP 1.68, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: PWZUHBPVZNKGNX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 490.56, ALogP 3.83, HBA 5, HBD 0, PSA 75.51, QED 0.43
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1F)Nc1cccc(C(F)(F)F)c1
InChIKey: GZJQFDFMFLNKKM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 512.49, ALogP 5.76, HBA 5, HBD 2, PSA 79.78, QED 0.18
Compound (SMILES): COc1cc2c(c(OC)c1)C(c1cc(OC)c(OC)c(OC)c1)CC(=O)N2
InChIKey: GCJYPAVZNHWMJZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.41, ALogP 3.2, HBA 6, HBD 1, PSA 75.25, QED 0.84
Compound (SMILES): CC(=O)[C@]1(O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5[C@@]4(C)C3CC[C@]21C
InChIKey: DUSHUSLJJMDGTE-FLMKWYKSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.91, ALogP 4.04, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): O=C(CSc1ccc(-c2cccs2)nn1)Nc1cccc(F)c1
InChIKey: JKIVSLZFNNIADH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.42, ALogP 4.08, HBA 5, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): CCCOc1ccc(Nc2cc(C)nc(C)n2)cc1
InChIKey: VHRTVVVGHIUHDN-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 257.34, ALogP 3.63, HBA 4, HBD 1, PSA 47.04, QED 0.89
Compound (SMILES): Cc1cccc(CNc2nc(-c3cccc(NS(C)(=O)=O)c3)nc3ccccc23)c1
InChIKey: IRXUERLBHIFREV-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 418.52, ALogP 4.59, HBA 5, HBD 2, PSA 83.98, QED 0.48
Compound (SMILES): O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(-c2cccc(Cl)c2Cl)o1
InChIKey: NPLGOFQKPJSTGJ-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 450.28, ALogP 6.71, HBA 5, HBD 1, PSA 81.16, QED 0.33
Compound (SMILES): CC(OC(=O)c1cc(O)nc2ccccc12)C(=O)NCc1ccccc1
InChIKey: QQBTUKYKZLHKAT-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 350.37, ALogP 2.8, HBA 5, HBD 2, PSA 88.52, QED 0.69
Compound (SMILES): CCN(CC)CCCNC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
InChIKey: CLNQBNWJURLQFA-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 456.53, ALogP 4.11, HBA 6, HBD 1, PSA 67.35, QED 0.31
Compound (SMILES): CC1(C)CC(=O)C=C(c2ccc3ncccc3c2)C1
InChIKey: YHIXYRKKIFKJOT-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  4740 nM (pChEMBL 5.323999881744385)
Descriptors: MW 251.33, ALogP 4.01, HBA 2, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CC(C)COC(=O)N1C(COCc2ccccc2)CCC=CS1(=O)=O
InChIKey: NJVQPWBNMKGADS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.47, ALogP 3.3, HBA 5, HBD 0, PSA 72.91, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)N2CC3(CCN(C(=O)c4ccc(OC)cc4)CC3)C2)cc1
InChIKey: MSIYJAOQAYNLEA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.49, ALogP 3.47, HBA 4, HBD 1, PSA 71.11, QED 0.84