lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@@H](O)Cc3cc4c(cc3[C@@H]21)OCO4
InChIKey: GHKISGDRQRSCII-KYNGSXCRSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.37, ALogP 2.33, HBA 6, HBD 1, PSA 60.39, QED 0.78
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccccc3C)o2)CC1
InChIKey: DYANBZMZLPNHEY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.99, ALogP 4.49, HBA 5, HBD 0, PSA 70.83, QED 0.55
Compound (SMILES): Cc1ccccc1CN1C(=O)C(O)(CC(=O)c2cccc(Br)c2)c2ccccc21
InChIKey: KVMHNLKUPFGPHF-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 450.33, ALogP 4.76, HBA 3, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)ccc1Br
InChIKey: QCBSBIFUELLXQT-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 494.37, ALogP 3.23, HBA 5, HBD 2, PSA 112.48, QED 0.58
Compound (SMILES): CCCCOC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: WGNGIELOOKACSB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.32, ALogP 3.67, HBA 3, HBD 1, PSA 54.98, QED 0.58
Compound (SMILES): CCOc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)Nc4cc(OC)ccc4OC)cn3n2)cc1
InChIKey: OTQGRTITYJVSBQ-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 601.7, ALogP 6.18, HBA 9, HBD 1, PSA 116.52, QED 0.25
Compound (SMILES): NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIKey: XCVYOEBMUBPFSP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.43, ALogP 3.83, HBA 5, HBD 3, PSA 127.36, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3C2c2ccc(O)c(OC)c2)cc1
InChIKey: ICBVNCOLKOHEAM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.43, ALogP 3.36, HBA 6, HBD 2, PSA 104.75, QED 0.63
Compound (SMILES): CCNc1ncc2ncc(=O)n(CCOC)c2n1
InChIKey: VLBCVWVMZHGYGX-UHFFFAOYSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 249.27, ALogP 0.26, HBA 7, HBD 1, PSA 81.93, QED 0.82
Compound (SMILES): COc1ccc(Nc2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)cc1OC
InChIKey: VOALYPXUFOULPR-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 413.5, ALogP 3.78, HBA 6, HBD 1, PSA 80.76, QED 0.66
Compound (SMILES): CCN(C(=O)c1cc2c(s1)-c1c(C)cccc1OC2)c1cc(C)ccc1C
InChIKey: JEKPNXUWJDSQOV-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 377.51, ALogP 5.9, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: RCLHFRDJCKKOFN-KRWDZBQOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.44, ALogP 2.86, HBA 5, HBD 0, PSA 49.58, QED 0.87
Compound (SMILES): COc1c(Cl)cc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)cc1Cl
InChIKey: CKRLDEIVTFPAER-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 426.3, ALogP 6.11, HBA 3, HBD 2, PSA 67.01, QED 0.41
Compound (SMILES): O=C(Cn1cnc2onc(-c3ccc(F)cc3)c2c1=O)Nc1cccc(C(F)(F)F)c1
InChIKey: XDYRZWBHXFXTGR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 432.33, ALogP 3.85, HBA 6, HBD 1, PSA 90.02, QED 0.5
Compound (SMILES): CCOc1ccc(NC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)cc1
InChIKey: JRGSQTDQNPOVMZ-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 395.46, ALogP 5.09, HBA 5, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: LMGWEKISTCAXQK-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 468.34, ALogP 4.82, HBA 4, HBD 1, PSA 71, QED 0.58
Compound (SMILES): CCC(C)NC(=O)c1cccc(NC(=O)c2nsc3ccccc23)c1
InChIKey: JPKGACOCEOGSBL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.45, ALogP 4.08, HBA 4, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cn3cccc(C)c3n2)ccc1C
InChIKey: JQBTWFDEZMOYIR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.45, ALogP 3.77, HBA 4, HBD 1, PSA 63.47, QED 0.77
Compound (SMILES): O=C(c1cnn(C(=O)c2ccco2)c1)c1cc(F)ccc1O
InChIKey: FMCSLJPHSDSAOZ-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54654 nM (pChEMBL 4.26200008392334)
Descriptors: MW 300.25, ALogP 2.24, HBA 6, HBD 1, PSA 85.33, QED 0.75
Compound (SMILES): CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(OCC)cc3)c(=O)c3cc4c(cc32)OCCO4)cc1
InChIKey: VUZLIOHBGHHPPS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 528.56, ALogP 4.44, HBA 8, HBD 1, PSA 105.09, QED 0.32
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1C[S+]([O-])CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: RXAFCWMAGXJZLN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 525.98, ALogP 4.92, HBA 5, HBD 0, PSA 72.64, QED 0.43
Compound (SMILES): CCOc1ccc(NC(=O)NCCN2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIKey: ZBRLZQSGFLXOHV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.95, ALogP 3.99, HBA 4, HBD 2, PSA 56.84, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ncnc(N(C)C4CCCCC4)c3c2C)cc1
InChIKey: HJLFIZGPBCCFCM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.54, ALogP 5.33, HBA 5, HBD 1, PSA 58.12, QED 0.65
Compound (SMILES): CCC(Sc1nc2ccccc2c2nc(CCn3cncc3C)nn12)C(=O)Nc1cccc(OC)c1
InChIKey: CTWPBNALSYSRMN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 501.62, ALogP 4.54, HBA 9, HBD 1, PSA 99.23, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)C(Cc1ccccc1)N1Cc2ccccc2C1=O
InChIKey: ZZFKNDHWZREOSJ-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 370.45, ALogP 4.2, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): Cc1ccc(OC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)c(C)c1
InChIKey: ZACSXIPNRITLNY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.36, ALogP 3.95, HBA 6, HBD 0, PSA 70.79, QED 0.53
Compound (SMILES): COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N3CCN(C)CC3)nc21
InChIKey: PNMCTSHRSNGWTR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.46, ALogP 1.12, HBA 9, HBD 0, PSA 100.17, QED 0.62
Compound (SMILES): COc1cc2oc(=O)cc(-c3ccc(-c4ccc(N(C)C)cc4)cc3)c2c(OC)c1OC
InChIKey: NTDUYUJLCIVPOB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 431.49, ALogP 5.22, HBA 6, HBD 0, PSA 61.14, QED 0.39
Compound (SMILES): CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4cc(OCC)c(OCC)c(OCC)c4)cc3N)cc2c1C
InChIKey: HDYHQIXOPPQYQB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 557.63, ALogP 4.8, HBA 11, HBD 1, PSA 145.11, QED 0.26
Compound (SMILES): CCCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)c12
InChIKey: QPOOMJOQGJEDNY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 506.56, ALogP 4.21, HBA 6, HBD 4, PSA 141.86, QED 0.24
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NPJIOCBFOAHEDO-LNIIRVOPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 808.98, ALogP 1.97, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CCN(c1ncccn1)CC2
InChIKey: UOXXGHJISMIGSE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.44, ALogP 2.34, HBA 5, HBD 0, PSA 54.26, QED 0.84
Compound (SMILES): CCn1c(SCc2c(F)cccc2Cl)nc(=O)c2c(C(=O)OC)cc(C3CC3)nc21
InChIKey: MSZMYJJKLAHNMX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.92, ALogP 4.56, HBA 7, HBD 0, PSA 74.08, QED 0.31
Compound (SMILES): C/C(Nc1ccc2oc(=O)ccc2c1)=C1/C(=O)CC2[C@@H]1C2(C)C
InChIKey: PNUQCGVJIJFTAX-VKTADIDOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.36, ALogP 3.72, HBA 4, HBD 1, PSA 59.31, QED 0.68
Compound (SMILES): O=C1N(Cc2cccc(C(F)(F)F)c2)c2ccccc2S(=O)(=O)N1c1cccc(Cl)c1
InChIKey: GCHHWHFVFCJDSX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.87, ALogP 5.69, HBA 3, HBD 0, PSA 57.69, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2ccco2)cc1NC(=O)C(C)Oc1ccc(Cl)cc1Cl
InChIKey: KCPRTLDTSBAGQG-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 449.29, ALogP 5.25, HBA 5, HBD 2, PSA 89.8, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccccc1
InChIKey: CVAQXJYDKKISGR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 474.56, ALogP 5.19, HBA 4, HBD 1, PSA 62.54, QED 0.35
Compound (SMILES): Cc1ccc(C2C=C(c3ccccc3)Nc3nc(NS(C)(=O)=O)nn32)cc1
InChIKey: PHQVHKNFQFBUAU-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 381.46, ALogP 3.01, HBA 6, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): CC(=O)NC(c1cccs1)c1cc(F)c2cccnc2c1O
InChIKey: VNAWUBPFFPSYKR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.36, ALogP 3.37, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): CCc1ccc(CNC(=O)c2cc3c(=O)n(Cc4cccs4)ccc3nc2C)cc1
InChIKey: ZNQFNDWNFUTIRY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.53, ALogP 4.31, HBA 5, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): C[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@@H]3[C@H](O)[C@H](O)CC(=O)[C@H]3CC[C@H]2C1=O
InChIKey: AZJPXCYIJMUEHQ-NETPTKNUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 357.41, ALogP 1.07, HBA 5, HBD 2, PSA 94.91, QED 0.77
Compound (SMILES): Cc1nc2cnc(Oc3ccccc3)nc2n(-c2ccccc2)c1=O
InChIKey: NGLRSKYKMQNXDW-UHFFFAOYSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.35, ALogP 3.28, HBA 6, HBD 0, PSA 69.9, QED 0.58
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NC(=O)c1ccccc1)c1ccccc1
InChIKey: OBHPZGCUDBEXBJ-DISVULIBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 462.59, ALogP 6.61, HBA 2, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCCC(C(F)(F)F)C1
InChIKey: AAQWVVWFTZDBFD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.36, ALogP 4.91, HBA 3, HBD 0, PSA 46.34, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3c(c(SCC(=O)Nc4ccc(C(=O)O)cc4)n2)Cc2ccccc2O3)cc1
InChIKey: YGBXTZKBVATPOP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 499.55, ALogP 5.28, HBA 7, HBD 2, PSA 110.64, QED 0.23
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc[nH]3)c12
InChIKey: QBDCQPFFYLAJJK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection confirmation (ATP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.39, ALogP 2.36, HBA 8, HBD 1, PSA 85.17, QED 0.58
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(CCC(=O)Nc2ccc(N(CC)CC)cc2C)c1C
InChIKey: LHPROHKVJZLVFP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.54, ALogP 4.53, HBA 4, HBD 2, PSA 74.43, QED 0.61
Compound (SMILES): C=CC[C@@H]1C=C[C@@H](O/N=C\[C@@H](OC)[C@H](C)/C=C\CC(=O)OC)[C@@H](CO)O1
InChIKey: NQDPESUEMMIBLG-HMTMVWTFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 367.44, ALogP 2.02, HBA 7, HBD 1, PSA 86.58, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)Cn2c(SCc3ccc(F)cc3)nc3cccnc32)cc1OC
InChIKey: SHTVLFYRSBVYLN-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 452.51, ALogP 4.52, HBA 7, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): O=C(COCc1cc(-c2cccs2)on1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: IFOYREJIXJCEHD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.92, ALogP 3.92, HBA 6, HBD 0, PSA 58.81, QED 0.61
Compound (SMILES): CC1CCc2c(sc3[nH]c(=S)n(C)c(=O)c23)C1
InChIKey: BFMZVAGSDKNEJI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 266.39, ALogP 2.78, HBA 4, HBD 1, PSA 37.79, QED 0.74
Compound (SMILES): COc1ccc(NCc2cccn2-c2nnc(N3CCCCC3)s2)cc1OC
InChIKey: JKFYUEQIAQUCAM-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 5690 nM (pChEMBL 5.25)
Descriptors: MW 399.52, ALogP 3.95, HBA 8, HBD 1, PSA 64.44, QED 0.65
Compound (SMILES): CCc1cccc(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c3ccccc32)c1
InChIKey: AACLRGCBQSRVED-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.56, ALogP 2.72, HBA 6, HBD 2, PSA 102.2, QED 0.38
Compound (SMILES): COc1ccc2c(c1)-c1nc(NC(=O)c3cccc(Br)c3)sc1CC2
InChIKey: FCMWAVUFQTUHEB-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.31, ALogP 4.93, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: SYFHXKUERBFRAL-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 433.58, ALogP 4.25, HBA 5, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2nc3ccccc3n2C)c2cccnc2)cc1
InChIKey: OJPISAHCXPPTBT-QZIPDMMNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 617.71, ALogP 5.76, HBA 8, HBD 2, PSA 124.44, QED 0.18
Compound (SMILES): COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCC(C)CC4)o3)o2)cc1
InChIKey: FBKIWJPEMNYXJP-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 393.44, ALogP 4.63, HBA 7, HBD 0, PSA 84.66, QED 0.6
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(N3CCC(C(=O)O)CC3)c2c1
InChIKey: FFKIBFKOWOZEJJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.39, ALogP 3.2, HBA 6, HBD 1, PSA 92.35, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3C2c2ccc(O)c(OCC)c2)cc1
InChIKey: PGDXTXYVKRGJSC-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 497.55, ALogP 5.42, HBA 6, HBD 2, PSA 104.75, QED 0.33
Compound (SMILES): C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4ccccc4OC)C3CC12
InChIKey: LYFSZLNQEISTTA-ZGWAPTRASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 383.53, ALogP 4.14, HBA 4, HBD 1, PSA 47.56, QED 0.46
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(N3CCOCC3)c2c1
InChIKey: OPMLBGYWSYWDDN-UHFFFAOYSA-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 310.36, ALogP 2.74, HBA 6, HBD 0, PSA 64.28, QED 0.72
Compound (SMILES): COc1cc(-c2noc(-c3ccc(NC4CCCC4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC
InChIKey: SCOVWECRMDKIED-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 440.46, ALogP 4.69, HBA 9, HBD 1, PSA 121.78, QED 0.39
Compound (SMILES): CC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: AKWKQCNDCBIWOB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.38, ALogP 2.31, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): CCCC(NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WEZQHZWQIIMTES-BBMPLOMVSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3574 nM (pChEMBL 5.449999809265137)
Descriptors: MW 546.62, ALogP 4.41, HBA 6, HBD 3, PSA 138.85, QED 0.25
Compound (SMILES): CC(=O)O[C@@H]1C[C@]2(C)[C@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)[O-].[Na+]
InChIKey: HJHVQCXHVMGZNC-YQMKAKRDSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 516.72, ALogP 5.67, HBA 5, HBD 3, PSA 104.06, QED 0.25
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: YPUUIDYLIMHWLB-YFHSQZFMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.54, ALogP 6.65, HBA 1, HBD 1, PSA 29.1, QED 0.46
Compound (SMILES): CCOc1ccc(CCNC(=O)c2nc(-c3cccc(F)c3)n3c2CCCCC3)cc1OCC
InChIKey: OLXHUVBSZKPATE-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 465.57, ALogP 5.19, HBA 5, HBD 1, PSA 65.38, QED 0.47
Compound (SMILES): CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CO)O1
InChIKey: XSFJVAJPIHIPKU-JACSDQINSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.5, ALogP 2.27, HBA 6, HBD 2, PSA 93.06, QED 0.69
Compound (SMILES): CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cc(OC)c(OC)cc2OC)cc1
InChIKey: NRXUXQLUSNSJFU-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 479.57, ALogP 5.08, HBA 7, HBD 0, PSA 58.62, QED 0.36
Compound (SMILES): CCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CC[C@]12C
InChIKey: PQCRZWCSVWBYSC-HSIWFZMLSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.45, ALogP 4.57, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): COc1cc(C#Cc2c(-c3cncn3C)n(C)c3ccc(-c4ccc(OC)nc4)cc23)cc(OC)c1
InChIKey: RSOSJAPVHKRDIX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 5504 nM (pChEMBL 5.260000228881836)
Descriptors: MW 478.55, ALogP 5.07, HBA 7, HBD 0, PSA 63.33, QED 0.33
Compound (SMILES): CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1CC(C)C)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N
InChIKey: IVHAEOHIIYNCPQ-SYQUUIDJSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 14670 nM (pChEMBL 4.829999923706055)
Descriptors: MW 640.75, ALogP 6.38, HBA 5, HBD 2, PSA 75.19, QED 0.25
Compound (SMILES): CCOC(=O)c1c(C)oc2ncnc(NCCCN3CCN(c4cc(C)ccc4C)CC3)c12
InChIKey: BBMFPLAVWJYCFO-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 451.57, ALogP 3.95, HBA 8, HBD 1, PSA 83.73, QED 0.41
Compound (SMILES): CCN(CC)CC#CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1
InChIKey: XIQVNETUBQGFHX-JOCHJYFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): CC[C@@]1(c2ccc(N)cc2)CCC(=O)NC1=O
InChIKey: ROBVIMPUHSLWNV-ZDUSSCGKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 232.28, ALogP 1.35, HBA 3, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): O=C(CSc1ncc(-c2ccc(Cl)cc2)[nH]1)Nc1ccccc1F
InChIKey: MVGBZZLRPAJSJW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.83, ALogP 4.6, HBA 3, HBD 2, PSA 57.78, QED 0.65
Compound (SMILES): CCOc1ccccc1CNC(=O)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1
InChIKey: ZHZOZBVUXFMSLI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 508.65, ALogP 6.1, HBA 6, HBD 1, PSA 69.04, QED 0.23
Compound (SMILES): Sc1nccn1CCc1ccccc1
InChIKey: XBZXYFCIMSXPKA-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 204.3, ALogP 2.41, HBA 3, HBD 1, PSA 17.82, QED 0.76
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]12)c1ccco1.[Na+]
InChIKey: URDOHUPGIOGTKV-QWPRXXNPSA-M
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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.39, ALogP -0.54, HBA 9, HBD 3, PSA 173.76, QED 0.3
Compound (SMILES): Cc1cnc(CNc2nc(-c3ccccc3C)nc3ccccc23)cn1
InChIKey: PMJFBDFFKPCKGP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.42, ALogP 4.32, HBA 5, HBD 1, PSA 63.59, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\O[C@@H](C)CN2CCCCc3nc(C)c(C)cc32)cc1
InChIKey: AGNFQBIQIBOCMT-UATHPELASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 610.8, ALogP 6.74, HBA 7, HBD 0, PSA 84.33, QED 0.16
Compound (SMILES): COc1ccc(C(=O)Oc2c(Sc3ccc(C)cc3)c(C)nn2C(C)(C)C)cc1OC
InChIKey: PCPGYEXOMDXQIR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.57, ALogP 5.64, HBA 7, HBD 0, PSA 62.58, QED 0.46
Compound (SMILES): CC(=O)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
InChIKey: INWRQDURSXJIMG-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.34, ALogP 1.32, HBA 4, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(Cc3cccs3)c2=O)cc1
InChIKey: CYOBABHDMPKIGL-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 435.51, ALogP 2.81, HBA 9, HBD 0, PSA 82.37, QED 0.48
Compound (SMILES): COc1ccc(CN2CCC(=O)N([C@H](CO)Cc3ccccc3)CC2)cc1OC
InChIKey: ZQZNHDTVMRUDMO-FQEVSTJZSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.5, ALogP 2.34, HBA 5, HBD 1, PSA 62.24, QED 0.74