lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(N3CCN(c4cccc(C)c4C)CC3)c12
InChIKey: RURXLSREXAKIJD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.5, ALogP 3.96, HBA 7, HBD 0, PSA 71.7, QED 0.61
Compound (SMILES): Cc1ccc(CCNC(=O)Cn2c(-c3cccs3)cc3cc(F)ccc32)cc1
InChIKey: RUZUPTYGNZSVOV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 392.5, ALogP 5.18, HBA 3, HBD 1, PSA 34.03, QED 0.48
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccc(OC)cc2OC)c1C
InChIKey: NUGZHWQXEPACAE-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 = 100 nM (pChEMBL 7)
Descriptors: MW 422.48, ALogP 4.3, HBA 6, HBD 1, PSA 78.79, QED 0.55
Compound (SMILES): ClC1CC2C(C1Cl)C1(Cl)C(Cl)C(Cl)C2(Cl)C1(Cl)Cl
InChIKey: AHDSBZOIXGOWCI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.8, ALogP 5.21, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): Cc1cccc2sc(N(Cc3cccnc3)C(=O)Cc3ccccc3)nc12
InChIKey: OKDNMHRTLZALDL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.48, ALogP 4.78, HBA 4, HBD 0, PSA 46.09, QED 0.51
Compound (SMILES): CCCCCn1cc2c(c1-c1ccc(Br)cc1)c(=O)n(C)c(=O)n2C
InChIKey: FTJOUMQXKYLLCO-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 404.31, ALogP 3.66, HBA 5, HBD 0, PSA 48.93, QED 0.61
Compound (SMILES): CC[C@]1(C2=NCCN2)Cc2ccccc2O1
InChIKey: RATZLMXRALDSJW-CYBMUJFWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 216.28, ALogP 1.77, HBA 3, HBD 1, PSA 33.62, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)CCn3nc(-c4cccn4C)cc32)c(Cl)c1
InChIKey: OUWQQKCUYXGVQF-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 397.87, ALogP 3.23, HBA 5, HBD 1, PSA 72.16, QED 0.73
Compound (SMILES): CC[C@H]1C(c2cccc(C)c2)=NN(c2ccccc2)[C@@H]1CO
InChIKey: WXMCLPBFIRCIBU-QZTJIDSGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.4, ALogP 3.61, HBA 3, HBD 1, PSA 35.83, QED 0.93
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(OCc4ccccc4)nc32)c1
InChIKey: OOWBRLADWOCIJS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 456.53, ALogP 4.55, HBA 8, HBD 0, PSA 79.13, QED 0.36
Compound (SMILES): O=C(CSc1ncc2c(n1)-c1ccccc1N(Cc1ccc(F)cc1)S2(=O)=O)c1ccc(Br)cc1
InChIKey: IWUYHPAJBPFRCL-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 570.47, ALogP 5.73, HBA 6, HBD 0, PSA 80.23, QED 0.17
Compound (SMILES): CCc1ccccc1NC(=O)c1ccc2nc(C(C)C)oc2c1
InChIKey: LNJSJRBXIPRZHM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 308.38, ALogP 4.77, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): Cn1c2ccccc2c(=O)c2cc(NCCCN3CCOCC3)ccc21
InChIKey: RBUXGTXTMVFPFT-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  11720 nM (pChEMBL 4.931000232696533)
Descriptors: MW 351.45, ALogP 2.83, HBA 5, HBD 1, PSA 46.5, QED 0.57
Compound (SMILES): COCC(=O)N1CCC2(CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIKey: LGIQLUPFBYVLMI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.44, ALogP 4.58, HBA 3, HBD 0, PSA 32.78, QED 0.63
Compound (SMILES): CCOc1ccc(-c2cc(C)n3nc(C(=O)Nc4cc(Cl)ccc4O)cc3n2)cc1
InChIKey: ZSYXQUSONFKBMY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.87, ALogP 4.71, HBA 6, HBD 2, PSA 88.75, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIKey: WISJSDKYLVBHCW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 444.53, ALogP 5.85, HBA 4, HBD 2, PSA 80.57, QED 0.52
Compound (SMILES): CC(C)c1ccc(CN2CCN(C(=O)CSc3nnnn3C3CC3)CC2)cc1
InChIKey: DBQUNKYLWWHSNA-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85392 nM (pChEMBL 4.068999767303467)
Descriptors: MW 400.55, ALogP 2.57, HBA 7, HBD 0, PSA 67.15, QED 0.67
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)Nc2cccc(C(F)(F)F)c2)c(C)o1
InChIKey: ZHPIHJBCPKIBGF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 452.45, ALogP 4.53, HBA 5, HBD 1, PSA 89.27, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCc2ccc(OCC)c(OCC)c2)c1C
InChIKey: YXAZMDLOBYWZEM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 460.53, ALogP 3.12, HBA 7, HBD 2, PSA 115.95, QED 0.47
Compound (SMILES): O=C(CCc1nc(O)c2ccccc2n1)Nc1nc(-c2cccs2)cs1
InChIKey: BIXISVCEADDIPF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 382.47, ALogP 4.09, HBA 7, HBD 2, PSA 88, QED 0.54
Compound (SMILES): CCn1cc2c(n1)-c1c(oc(C(=O)Nc3cccc(C(F)(F)F)c3)c1C)CC2
InChIKey: ADABGDLMBFYGSX-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 389.38, ALogP 4.84, HBA 4, HBD 1, PSA 60.06, QED 0.7
Compound (SMILES): CC1(C(=O)Nc2cccc(C(F)(F)F)c2)Cc2ccccc2C(=O)O1
InChIKey: UURLZZBQWRNSOD-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 = 10 nM (pChEMBL 8)
Descriptors: MW 349.31, ALogP 3.82, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CSc1ccc(CNC(=O)c2ccccc2NC(=O)c2nsc3ccccc23)cc1
InChIKey: DOFJOQBCJRTGSR-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 433.56, ALogP 5.2, HBA 5, HBD 2, PSA 71.09, QED 0.41
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cncnc32)c1
InChIKey: XAHMYDHCJOPCNK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.28, ALogP 1.24, HBA 6, HBD 0, PSA 69.9, QED 0.71
Compound (SMILES): COc1ccccc1Cc1nc2ccccc2nc1SCC(=O)N1CCC(C)CC1
InChIKey: YYJGZGVELYGMPC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.57, ALogP 4.58, HBA 5, HBD 0, PSA 55.32, QED 0.55
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(Nc3ccc(F)cc3)c2c1
InChIKey: XQCKSRKAOIWTKT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.35, ALogP 4.78, HBA 5, HBD 1, PSA 63.84, QED 0.58
Compound (SMILES): Cn1nc(-c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)c2ccccc2c1=O
InChIKey: FWURHFDSASQHII-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 419.87, ALogP 4.27, HBA 5, HBD 1, PSA 73.22, QED 0.52
Compound (SMILES): COc1cc(OC)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1Cl
InChIKey: WYZYRJGJVBPWMM-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 428.92, ALogP 3.59, HBA 6, HBD 2, PSA 93.73, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C(=O)[C@H](OC(=O)N[C@H]1CCCc3ccccc31)[C@@H](c1ccc(OC)c(Br)c1)O2
InChIKey: LAMGXQQQGDLXBV-FDJWOJMMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 552.42, ALogP 5.96, HBA 6, HBD 1, PSA 83.09, QED 0.42
Compound (SMILES): CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-MRXNPFEDSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): COc1ccccc1CNC(=O)CSc1nc2nc(C)c(Cc3ccccc3C)c(C)n2n1
InChIKey: OTTGQPUWMQWPSH-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 461.59, ALogP 4.06, HBA 7, HBD 1, PSA 81.41, QED 0.4
Compound (SMILES): CCn1c(C(=O)NCc2ccccc2)cc2sc(Cl)cc21
InChIKey: IBCZWNIYMKXEIN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.83, ALogP 4.31, HBA 3, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(O)cccc1C3=O
InChIKey: XREUEWVEMYWFFA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 513.5, ALogP 0.73, HBA 11, HBD 6, PSA 196.84, QED 0.27
Compound (SMILES): CCc1ccc(CN2C(=O)c3ccccc3C2C(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIKey: INOGHOBINWESAN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 458.56, ALogP 4.32, HBA 4, HBD 1, PSA 67.87, QED 0.52
Compound (SMILES): COc1ccc(C2=C(C)C(N3CCC(C(=O)Nc4ccccc4F)CC3)=NS2(=O)=O)cc1
InChIKey: UGNNQTQMAXRYOV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 457.53, ALogP 3.66, HBA 5, HBD 1, PSA 88.07, QED 0.76
Compound (SMILES): CC(C)c1ccccc1NC(=O)CN1C(=O)c2ccccc2C1=O
InChIKey: HDRRDMORUCDDPD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 322.36, ALogP 3.04, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cc(C)cc(C)c2)c1
InChIKey: NESUJBWCXHQZGK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.58, ALogP 5.52, HBA 5, HBD 2, PSA 79.78, QED 0.26
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1
InChIKey: IUYPNMFEORVDBF-FQEVSTJZSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 339.41, ALogP 3.35, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): Cc1cccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)NC4CCCCC4)cc32)c1
InChIKey: LVQBWJMWLJNUDI-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 488.61, ALogP 5.05, HBA 4, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2[S+]3[O-])cc1OC
InChIKey: FETUUIGWNIABRQ-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 540.64, ALogP 5, HBA 5, HBD 1, PSA 90.93, QED 0.32
Compound (SMILES): COCCNC(=O)[C@H](C)/C=C/C(NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1
InChIKey: GNNBEJHIFWEHNA-AVLLTVILSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.52, ALogP 3.4, HBA 6, HBD 2, PSA 102.96, QED 0.31
Compound (SMILES): O=C(Cn1cc(S(=O)(=O)Cc2ccccc2F)c2ccccc21)NCc1ccccc1Cl
InChIKey: FHJZQUPMWJDLLP-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 470.95, ALogP 4.72, HBA 4, HBD 1, PSA 68.17, QED 0.42
Compound (SMILES): CCCCc1nc2c(c3c1C[C@H](C)OC3)CN(S(=O)(=O)c1ccc3c(c1)OCCN3C)CC2
InChIKey: VKBRNWKVDNQXMB-KRWDZBQOSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 471.62, ALogP 3.46, HBA 6, HBD 0, PSA 71.97, QED 0.67
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)CCCn1c(=O)c2cccn2c2ccccc21
InChIKey: OZZIKDZLGUQOAQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468.35, ALogP 4.12, HBA 5, HBD 1, PSA 64.74, QED 0.44
Compound (SMILES): Cc1ccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)no3)nnc2-c2ccncc2)cc1
InChIKey: QDIOCIYPFZJUOV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.95, ALogP 5.63, HBA 8, HBD 0, PSA 82.52, QED 0.3
Compound (SMILES): CC(C)c1cnc2c(c1SCc1ccc([N+](=O)[O-])cc1)c(=O)n(C)c(=O)n2C
InChIKey: QRYZGZUKPLKEPV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 400.46, ALogP 2.96, HBA 8, HBD 0, PSA 100.03, QED 0.37
Compound (SMILES): Cc1nc2c(C(=O)NCc3ccccc3Cl)cnn2c(C)c1Cc1c(F)cccc1Cl
InChIKey: KLVRTFWAILTPSV-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 457.34, ALogP 5.31, HBA 4, HBD 1, PSA 59.29, QED 0.44
Compound (SMILES): CCOC(=O)c1c(Oc2ccc(C(C)=O)cc2)nnc(-c2ccccc2)c1-c1ccccc1
InChIKey: YWTXNKKFBPMMRJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.48, ALogP 5.98, HBA 6, HBD 0, PSA 78.38, QED 0.26
Compound (SMILES): CC1Cc2cc(S(=O)(=O)NCc3ccc(N(C)C)cc3)ccc2N1C(=O)C1CCC1
InChIKey: CSMBKRZRHXRDOG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.57, ALogP 3.31, HBA 4, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): COc1cccc(OC)c1-c1nn2c(-c3n[nH]c4c3CCC4)nnc2s1
InChIKey: SEKRNLFMCNXIDL-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.42, ALogP 2.75, HBA 8, HBD 1, PSA 90.22, QED 0.6
Compound (SMILES): Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3C2c2ccc(F)cc2)cc1
InChIKey: AHKDUTFBJXLQEI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.87, ALogP 5.93, HBA 2, HBD 1, PSA 48.99, QED 0.45
Compound (SMILES): N#C/C(=C/c1cn(Cc2ccccc2Cl)c2ccccc12)C(=O)Nc1cccc(Cl)c1
InChIKey: OOSLHNGBHUFKMK-PDGQHHTCSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.34, ALogP 6.54, HBA 3, HBD 1, PSA 57.82, QED 0.28
Compound (SMILES): COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(OC(C)=O)c3c2=O)cc1
InChIKey: RFTHIXXAUSTEOS-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 656.59, ALogP 2.86, HBA 15, HBD 0, PSA 189.4, QED 0.18
Compound (SMILES): O=c1oc2ccccc2cc1-c1cn2cc(Cc3ccc(F)cc3)sc2n1
InChIKey: IWFKQTWYILKFGE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.41, ALogP 4.9, HBA 5, HBD 0, PSA 47.51, QED 0.42
Compound (SMILES): Cc1cccc(CSc2nc3c(sc4ccccc43)c(=O)n2CCC(=O)NC(C)C)c1
InChIKey: XKGQSSBFKSLQER-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 451.62, ALogP 5.13, HBA 6, HBD 1, PSA 63.99, QED 0.31
Compound (SMILES): CCN1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1.Cl
InChIKey: RQEZDZBVURYMHC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 337.4, ALogP 0, HBA 5, HBD 0, PSA 78, QED 0.78
Compound (SMILES): COc1ccc(C)cc1NC(=O)Cn1cc(S(=O)(=O)N2CCC(C)CC2)c2ccccc2c1=O
InChIKey: YOXJQCRYJQHRLM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 483.59, ALogP 3.38, HBA 6, HBD 1, PSA 97.71, QED 0.58
Compound (SMILES): C[C@@H]1CC[C@@H]2C(=O)N3[C@@H](CC[C@@H](C)[C@@H]3c3ccc(-c4ccco4)cc3)C(=O)N2[C@H]1c1ccc(-c2ccco2)cc1
InChIKey: FSOOYSBDWAMAPZ-OMXJVTLGSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 534.66, ALogP 7.26, HBA 4, HBD 0, PSA 66.9, QED 0.28
Compound (SMILES): COc1ccc(CN2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c(OC)c1OC.O=C(O)C(=O)O
InChIKey: PKUOUYSOTKBTCF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.56, ALogP 4.82, HBA 6, HBD 0, PSA 43.4, QED 0.47
Compound (SMILES): CCc1ccc(NC(=O)CN2C(=O)c3ccccc3Sc3ccc(C(=O)N4CCCC4)cc32)cc1
InChIKey: GNZDMSFKVSSDNP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 485.61, ALogP 5.24, HBA 4, HBD 1, PSA 69.72, QED 0.54
Compound (SMILES): Cc1ccc(C)c(N2CCN(c3nc4ccccc4n4nnnc34)CC2)c1
InChIKey: DKZLSMUAUAEHFC-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 359.44, ALogP 2.62, HBA 7, HBD 0, PSA 62.45, QED 0.55
Compound (SMILES): COc1cc(NC(=O)CCCN2C(=O)CCn3nc(-c4cn(C)c5ccccc45)cc32)cc(OC)c1
InChIKey: HAMAPKFGFOSVDK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 487.56, ALogP 4.21, HBA 7, HBD 1, PSA 90.62, QED 0.4
Compound (SMILES): CCN(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1c(C)nn(C)c1C
InChIKey: MNAFLVDSGMFIBT-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 470.6, ALogP 3.29, HBA 6, HBD 0, PSA 84.74, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)Nc2sc3c(c2C#N)CCCC3)cc1
InChIKey: KTDLUVXVLNNQRO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.49, ALogP 3.22, HBA 5, HBD 1, PSA 87.03, QED 0.89
Compound (SMILES): CC1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2C(=O)O)CC1
InChIKey: BYCPSKPXNXKMGB-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 372.85, ALogP 4.53, HBA 3, HBD 2, PSA 69.64, QED 0.83
Compound (SMILES): CC/C=C/CC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O
InChIKey: LSOVJCKSKLRBIC-FGERMKIPSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 845.94, ALogP 3.78, HBA 14, HBD 4, PSA 221.29, QED 0.14
Compound (SMILES): COc1ccc(N2C(=O)CSC23C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc23)cc1
InChIKey: TZVQIHAYYVBFES-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 484.5, ALogP 5.19, HBA 4, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): COc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccc1NC(=O)c1cc2ccccc2o1
InChIKey: NAVPJUTVBFNDEG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.3, ALogP 6.25, HBA 4, HBD 2, PSA 80.57, QED 0.37
Compound (SMILES): Cc1ccc(-c2nnn3c2nc(NCCc2ccccc2)c2ccccc23)cc1
InChIKey: UYRBJKVFLYBENR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 379.47, ALogP 4.91, HBA 5, HBD 1, PSA 55.11, QED 0.47
Compound (SMILES): CCN(CCCNC(=O)c1cc2cc3cc(OC)ccc3nc2s1)c1ccccc1
InChIKey: WNSCFVUZJFBMHP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 419.55, ALogP 5.1, HBA 5, HBD 1, PSA 54.46, QED 0.4
Compound (SMILES): Cc1ccc(CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4cccs4)C(=O)N23)cc1
InChIKey: PDFJYVTUBMFUGX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 488.64, ALogP 5.05, HBA 6, HBD 1, PSA 74.13, QED 0.51
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCC(C)CC4)nn3)c2)s1
InChIKey: VZRYOFZWPRLEAL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.61, ALogP 4.8, HBA 6, HBD 1, PSA 75.19, QED 0.59
Compound (SMILES): O=C(COC(=O)c1ccc(F)c([N+](=O)[O-])c1)NC1C2CC3CC(C2)CC1C3
InChIKey: VHQXSSXJUNVQOF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 376.38, ALogP 2.83, HBA 5, HBD 1, PSA 98.54, QED 0.48
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: YAOMHVGVEBIRQD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.45, ALogP 3.35, HBA 8, HBD 2, PSA 106.33, QED 0.43
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc3nc(Nc4cccc(Cl)c4)cc(C)c3c2)c1
InChIKey: FQLYMLNDOPGYNV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431.92, ALogP 6.27, HBA 4, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): CCCc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1
InChIKey: KMHZIGFKILJORG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 330.41, ALogP 3.59, HBA 5, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): CCOc1ccc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC
InChIKey: CPTLCECJMQKQDO-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 405.45, ALogP 3.84, HBA 6, HBD 1, PSA 73.86, QED 0.76
Compound (SMILES): O=C(Nc1nnc(C2CC(=O)N(c3ccc(Cl)cc3)C2)s1)c1ccco1
InChIKey: REGKVEWYXIKXLN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.84, ALogP 3.56, HBA 6, HBD 1, PSA 88.33, QED 0.74
Compound (SMILES): CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl.Cl.O.O
InChIKey: YVNAYSHNIILOJS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): COC(=O)Cn1c(=O)c2c(nc3n2CCN3c2cccc(C)c2)n(C)c1=O
InChIKey: NUQWMEQLEXJWCB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.38, ALogP 0.53, HBA 9, HBD 0, PSA 91.36, QED 0.63
Compound (SMILES): NC(=O)c1c(NC(=O)c2cc(-c3ccc(F)cc3)on2)sc2c1CCCC2
InChIKey: ROZYTPXUZIIHHA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.42, ALogP 3.77, HBA 5, HBD 2, PSA 98.22, QED 0.71
Compound (SMILES): CC1CCC(NC(=O)CCC(=O)N2CC(C)Oc3ccccc32)CC1
InChIKey: PVQWCFLPPONITI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.46, ALogP 3.28, HBA 3, HBD 1, PSA 58.64, QED 0.91