lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(C)c2=O)cc1
InChIKey: JWUGLECUYDKSNP-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 353.38, ALogP 1.24, HBA 8, HBD 0, PSA 82.37, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnn(-c3cccc(Cl)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIKey: CMRZPEQDXOUDCW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 637.23, ALogP 5.59, HBA 8, HBD 1, PSA 92.17, QED 0.31
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: KWCDFJGEARCYQM-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.56, ALogP 4.58, HBA 4, HBD 0, PSA 49.33, QED 0.61
Compound (SMILES): Cn1cc(-c2nc3cnc(N4CCNCC4)nc3n(Cc3ccc(F)cc3)c2=O)c2ccccc21
InChIKey: ZDBOBSHBHACDMW-UHFFFAOYSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.52, ALogP 2.94, HBA 8, HBD 1, PSA 80.87, QED 0.44
Compound (SMILES): COC(=O)c1ccc(C(/C=C/[C@@H](C)C(=O)NCCc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1
InChIKey: GLEYMPIGRRGOLE-YGVMPESHSA-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 539.63, ALogP 5.47, HBA 5, HBD 3, PSA 109.52, QED 0.17
Compound (SMILES): O=S(=O)(N[C@H]1C[C@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c2ccccc21)OCC(Cl)(Cl)Cl
InChIKey: DMVIDSQNQSPTEC-QWRGUYRKSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1343 nM (pChEMBL 5.869999885559082)
Descriptors: MW 571.12, ALogP 3.61, HBA 6, HBD 2, PSA 110.8, QED 0.46
Compound (SMILES): COC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(Cc1ccccc1OC)CO3
InChIKey: KNALOZKLMHVHPQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.44, ALogP 3.18, HBA 7, HBD 0, PSA 78.21, QED 0.47
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4OC(CO)C(O)C(O)C4O)cccc31)c1cccc(O[C@@H]3OC(CO)C(O)C(O)C3O)c1C2=O
InChIKey: IPQVTOJGNYVQEO-FGFUYMSQSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 862.75, ALogP -1.1, HBA 18, HBD 12, PSA 347.96, QED 0.1
Compound (SMILES): CCc1ccc(CN(Cc2ccco2)C(=O)COc2ccccc2Cl)cc1
InChIKey: OODVNYSHXJZLRQ-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 383.88, ALogP 5.1, HBA 3, HBD 0, PSA 42.68, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccccc4Cl)ccc3n2C(C)C)CC1
InChIKey: XKHJNWNCHFRFLR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 484, ALogP 4.8, HBA 6, HBD 1, PSA 79.7, QED 0.54
Compound (SMILES): CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C
InChIKey: TYLVGQKNNUHXIP-KWHFJPKGSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 811.88, ALogP 3.16, HBA 13, HBD 5, PSA 215.22, QED 0.12
Compound (SMILES): CCOc1ccc(NC(=O)CSc2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: XFRPFRQSIKHEFE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.65, ALogP 5.67, HBA 8, HBD 1, PSA 98.5, QED 0.29
Compound (SMILES): C[C@@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@@H]2c1csc(N)n1.O=S(=O)(O)c1ccc(Br)cc1
InChIKey: RZIOOCVUORSHLI-PMUDOAHYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 623.64
Compound (SMILES): COc1ccc(C2c3c(-c4ccc(F)cc4)n[nH]c3C(=O)N2c2ccccc2)cc1OC
InChIKey: ROTCUWUVLDPCSI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.45, ALogP 4.98, HBA 4, HBD 1, PSA 67.45, QED 0.49
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1
InChIKey: PNMYTEKWBRWSFA-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 494.62, ALogP 5.71, HBA 6, HBD 1, PSA 69.04, QED 0.27
Compound (SMILES): COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N(C)C)nc21
InChIKey: WMHTVROGZUFDFN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.82, ALogP 2.22, HBA 7, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): CS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GUECXAZLVZPOON-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.85, ALogP 3.37, HBA 6, HBD 0, PSA 94.31, QED 0.65
Compound (SMILES): COc1ccc(Oc2ncc3nc(C)c(=O)n(-c4ccccc4)c3n2)cc1
InChIKey: APUQGKCCDCEZBY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.37, ALogP 3.29, HBA 7, HBD 0, PSA 79.13, QED 0.56
Compound (SMILES): CNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F
InChIKey: MGCCHNLNRBULBU-UHMOUUBWSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.25, ALogP 3.85, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): COc1ccccc1CNC(=O)c1cccc(Nc2nc3ccccc3n3nnnc23)c1
InChIKey: ZGEOSPQDQOWVCD-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 425.45, ALogP 3.35, HBA 8, HBD 2, PSA 106.33, QED 0.43
Compound (SMILES): CCn1c(=O)c2cc(C(=O)NCCCN(C)Cc3ccccc3)sc2c2ccccc21
InChIKey: UQTQNOGVVCMXOG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.58, ALogP 4.49, HBA 5, HBD 1, PSA 54.34, QED 0.42
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c1
InChIKey: LRRFFCMRRRZQSV-QFIPXVFZSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8432 nM (pChEMBL 5.070000171661377)
Descriptors: MW 518.57, ALogP 4.12, HBA 7, HBD 2, PSA 112.19, QED 0.48
Compound (SMILES): COc1ccc2c(c1OC)C(Cc1ccccc1)N1CCc3cc4c(cc3C1=C2)OCO4
InChIKey: NCGZRLGSEHVTTI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.5, ALogP 5.09, HBA 5, HBD 0, PSA 40.16, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2c3c(c4cc(F)cc(F)c42)CCC[C@H]3CC(=O)O)cc1
InChIKey: GMJWAIMJHBTYPD-AWEZNQCLSA-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 433.48, ALogP 4.27, HBA 4, HBD 1, PSA 76.37, QED 0.65
Compound (SMILES): COc1cccc(C2C=C(c3ccccc3)Nc3c(C(=O)Nc4ccccc4)cnn32)c1OC
InChIKey: LUZWKNSACLVEPK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.51, ALogP 5.21, HBA 6, HBD 2, PSA 77.41, QED 0.42
Compound (SMILES): COc1ccc(-c2sc3cc4c(cc3c2C#CC2(N)CCCCC2)OCO4)cc1
InChIKey: DXBLYSDICZUJOH-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.52, ALogP 5.32, HBA 5, HBD 1, PSA 53.71, QED 0.59
Compound (SMILES): Cc1ccc(OCCn2cc(C(=O)c3cccs3)c3ccccc32)cc1
InChIKey: BGLQIZJLLWLKDZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 361.47, ALogP 5.32, HBA 4, HBD 0, PSA 31.23, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc1OC
InChIKey: TXFQCIUBJTZGNL-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 410.39, ALogP 3.81, HBA 5, HBD 1, PSA 60.03, QED 0.81
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)Nc1cccc(Cl)c1)CCCC2)c1cccs1
InChIKey: FKBAWGLBDLXKFA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.96, ALogP 5.85, HBA 4, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): Brc1ccc(CN2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)cc1
InChIKey: UXZDXWDUQBUIQN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.39, ALogP 2.91, HBA 7, HBD 0, PSA 61.28, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ncn(-c3ccccc3)n2)cc1Cl
InChIKey: NCFWPPDDVYEICM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 312.76, ALogP 3.48, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): Cc1ccc(C)n1-c1c(C(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)sc2ncccc12
InChIKey: BBGONTZCRHBARF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 491.64, ALogP 4.79, HBA 6, HBD 1, PSA 53.4, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCCN(C)C)cc1
InChIKey: AAVOXWIZJYSGEP-XLNRJJMWSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3276 nM (pChEMBL 5.489999771118164)
Descriptors: MW 476.53, ALogP 4, HBA 6, HBD 2, PSA 117.72, QED 0.2
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3
InChIKey: MBBFDWQSSZKYDT-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 366.85, ALogP 5.03, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1
InChIKey: HYPYLKLTPWOZSM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.32, ALogP 1.46, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): CC(C)NC(=O)N1CCCC2(CCN(C(=O)c3cccc(F)c3)CC2)C1
InChIKey: KFTGFTBOBKIXND-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.46, ALogP 3.26, HBA 2, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): COc1ccc(CNc2ccnc(-c3cccc(C#N)c3)n2)c(OC)c1
InChIKey: ZCBRGCWZOCBUAH-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 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.39, ALogP 3.64, HBA 6, HBD 1, PSA 80.06, QED 0.73
Compound (SMILES): CCc1ccc(CNC(=O)c2cc3c(s2)-c2ccccc2OC3)cc1
InChIKey: HGECKUHNHZAFKU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 349.46, ALogP 4.8, HBA 3, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cncnc21
InChIKey: VWUHZZSWHPALHZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.33, ALogP 1.56, HBA 7, HBD 0, PSA 69.9, QED 0.73
Compound (SMILES): CCOc1ccc(C(=O)NCCc2csc(-c3cccnc3)n2)cc1
InChIKey: UQYCAAUIDJZXTR-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 353.45, ALogP 3.58, HBA 5, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): CCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCCC4=CCCCC4)cc3nc2s1
InChIKey: USCPCOCDSFDLMJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.6, ALogP 5.23, HBA 7, HBD 2, PSA 88.39, QED 0.36
Compound (SMILES): O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: DOUMFZQKYFQNTF-UYZDIKGJSA-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 360.32, ALogP 1.76, HBA 7, HBD 5, PSA 144.52, QED 0.3
Compound (SMILES): Cn1cc(-c2nc3cncnc3n(Cc3ccccc3Cl)c2=O)c2ccccc21
InChIKey: YKQQODPXVLDDKA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.86, ALogP 4.05, HBA 6, HBD 0, PSA 65.6, QED 0.46
Compound (SMILES): NC(=O)C1CCN(c2nc(-c3ccc4ccccc4c3)cs2)CC1
InChIKey: PLMCSYVJANZMEO-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 337.45, ALogP 3.67, HBA 4, HBD 1, PSA 59.22, QED 0.79
Compound (SMILES): Fc1ccc([C@@H]2Nc3ccccc3[C@@H]3C=CC[C@@H]32)cc1
InChIKey: CUZKSHUSJWGIED-ZVZYQTTQSA-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 265.33, ALogP 4.65, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CC(=O)N1CCc2c(sc3c2c(=O)n(CCc2ccccc2)c(=O)n3Cc2cccc(C)c2)C1
InChIKey: BUGLKZHLYSNTQA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.6, ALogP 3.73, HBA 6, HBD 0, PSA 64.31, QED 0.44
Compound (SMILES): CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCC#N)c2n1
InChIKey: QYCPVRNJNGVZAM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 356.34, ALogP 2.48, HBA 7, HBD 1, PSA 96.49, QED 0.75
Compound (SMILES): C[C@H]1C(c2ccccc2)=NN(c2ccccc2)[C@@H]1CO
InChIKey: MXWJNACYBOPHIO-CZUORRHYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 266.34, ALogP 2.91, HBA 3, HBD 1, PSA 35.83, QED 0.93
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(N3CCN(c4ccc(O)cc4)CC3)c([N+](=O)[O-])c2)CC1
InChIKey: CNVMAMLSQXBCGN-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2624 nM (pChEMBL 5.579999923706055)
Descriptors: MW 461.54, ALogP 1.56, HBA 8, HBD 1, PSA 110.47, QED 0.53
Compound (SMILES): Oc1ccc(Cl)cc1C1=Nc2ccccc2N=C(c2ccccc2)C1
InChIKey: JEHSAXLWUCXTMM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.82, ALogP 5.69, HBA 3, HBD 1, PSA 44.95, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)CN(c2ncccn2)C3)cc1
InChIKey: NJYVTNWVJFXSER-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.41, ALogP 2.23, HBA 5, HBD 0, PSA 58.56, QED 0.86
Compound (SMILES): CN1CCCC2(CCN(C(=O)c3cnccn3)CC2)C1
InChIKey: CJLXZESQLDDTQG-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.37, ALogP 1.42, HBA 4, HBD 0, PSA 49.33, QED 0.78
Compound (SMILES): Oc1cc(NCCN2CCOCC2)cc2cccnc12
InChIKey: AAZBXNHACLFGTK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 273.34, ALogP 1.68, HBA 5, HBD 2, PSA 57.62, QED 0.89
Compound (SMILES): N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(Nc3ccccc3)nc21
InChIKey: NLYKRKULOOCHGT-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.4, ALogP 3.51, HBA 7, HBD 1, PSA 96.49, QED 0.58
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3c(s2)-c2ccccc2OC3)cc1
InChIKey: MKVVCCLWFPHCKS-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 450.56, ALogP 5.06, HBA 6, HBD 1, PSA 67.87, QED 0.49
Compound (SMILES): CCc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccccc3n2)cc1
InChIKey: IZADHDQIPMDBRK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 414.47, ALogP 4.48, HBA 5, HBD 2, PSA 84.73, QED 0.49
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
InChIKey: JOAHPSVPXZTVEP-ZVZYQTTQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.47, ALogP 2.93, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): Cl.Cl.O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: GELOGQJVGPIKAM-WTVBWJGASA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): COC(=O)[C@](C)(N)Cc1ccc(O)cc1
InChIKey: WYJJUDJUEGRXHZ-LLVKDONJSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 209.25, ALogP 0.83, HBA 4, HBD 2, PSA 72.55, QED 0.72
Compound (SMILES): COc1ccc(-c2nc3sc(CCNC(=O)c4ccco4)c(C)n3n2)cc1
InChIKey: OJJJKJJTLREBFV-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 382.45, ALogP 3.34, HBA 7, HBD 1, PSA 81.66, QED 0.55
Compound (SMILES): Cc1cccc(C2=NN(c3ccccc3)[C@H](CO)[C@H]2c2ccc(Cl)cc2)c1
InChIKey: HCFGGBIHMYOYMK-FGZHOGPDSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.89, ALogP 5.02, HBA 3, HBD 1, PSA 35.83, QED 0.69
Compound (SMILES): COc1cccc(-c2cc(NCCc3c[nH]c4ccc(OC)cc34)ncn2)c1
InChIKey: QRJBXWYXNWSUGD-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 374.44, ALogP 4.3, HBA 5, HBD 2, PSA 72.06, QED 0.5
Compound (SMILES): COc1ccccc1/C=C/c1nc(C#N)c(NC(C)c2ccccc2)o1
InChIKey: QIABOEBQGDPUSK-OUKQBFOZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.4, ALogP 4.9, HBA 5, HBD 1, PSA 71.08, QED 0.69
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)c(=O)n(-c4nnc(SCc5ccc(Cl)cc5)s4)c3nc12
InChIKey: DZXIUAQDOCSERG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 492.97, ALogP 3.98, HBA 10, HBD 0, PSA 105.94, QED 0.28
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)[C@@H](Cc2ccc3ccccc3c2)N/C(=N\C2CCCCC2)NC2CCCCC2)cc1.Cl.[Cl-]
InChIKey: YYJGBEZPVOUBMJ-VPKVOEIUSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 712.04, ALogP 11.51, HBA 2, HBD 3, PSA 65.52, QED 0.07
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2Cl)nc1-c1ccccc1
InChIKey: AYHJILIKAKUUNP-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 344.82, ALogP 4.83, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): COc1cc(-c2nc3ccc(Cl)cn3c2Nc2ccc3c(c2)OCO3)ccc1O
InChIKey: SFCXFZCZBLZQHJ-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 409.83, ALogP 4.84, HBA 7, HBD 2, PSA 77.25, QED 0.5
Compound (SMILES): COCCn1c(=O)c(C)nc2cnc(OC)nc21
InChIKey: ZADVYVXYIDMGII-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.26, ALogP 0.15, HBA 7, HBD 0, PSA 79.13, QED 0.77
Compound (SMILES): COC(=O)N1C(=O)[C@@](c2ccccc2)(C(C)C)N1C(=O)OC
InChIKey: XTEUDLFCDXLLCT-HNNXBMFYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 306.32, ALogP 2.13, HBA 5, HBD 0, PSA 76.15, QED 0.84
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(C3CC3)c2n1
InChIKey: SUYIANPEKZNQMF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.35, ALogP 2.39, HBA 6, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): CCc1ccccc1OC[C@@H](O)CN[C@H]1CCc2ccccc2C1
InChIKey: ZDWNVUUXKGJQMT-PMACEKPBSA-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 = 73078 nM (pChEMBL 4.139999866485596)
Descriptors: MW 325.45, ALogP 3.14, HBA 3, HBD 2, PSA 41.49, QED 0.82
Compound (SMILES): O=c1cnc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1
InChIKey: BPNRRPXFBORMOG-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.35, ALogP 1.21, HBA 7, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3ncccc3c2)cc1
InChIKey: VUOPTWFKEGSQOE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 262.31, ALogP 3.8, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: AJFCOUKGMDAZDK-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 456.95, ALogP 4.74, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2sc(Nc3ccccc3)nc2C(N)=O)cc1
InChIKey: CKMVOBLCDISUHQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.46, ALogP 3.3, HBA 6, HBD 3, PSA 100.35, QED 0.61
Compound (SMILES): COc1ccc(N2CCN(C(=O)C3CCCN(C(=O)c4cc5sccc5n4C)C3)CC2)cc1
InChIKey: XZPIMFMCUYEMHR-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 466.61, ALogP 3.45, HBA 6, HBD 0, PSA 58.02, QED 0.59
Compound (SMILES): COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(C(O)O)c1O2
InChIKey: DZSLRPXYSOUCNV-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 376.32, ALogP 2.02, HBA 8, HBD 4, PSA 142.75, QED 0.36
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(-n2ccnc2)c2ccccc2n1
InChIKey: HQYGHHJZHXCVQC-UHFFFAOYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.31, ALogP 4.5, HBA 4, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): COC(=O)/C(C)=C/CC12OC(C)(C)C3CC(C=C4C(=O)c5cc6c(c(CCC(C)(C)Cl)c5OC431)OC1(C)CCC(=C(C)C)C6C1)C2=O
InChIKey: OWHQAIUIYANJJS-UFFVCSGVSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 663.25, ALogP 7.91, HBA 7, HBD 0, PSA 88.13, QED 0.13
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c1ccc1ccccc12
InChIKey: LLWMARJKCJATFA-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 288.3, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: QEVHRUUCFGRFIF-NFFMWYQYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 608.69, ALogP 4.17, HBA 10, HBD 1, PSA 117.78, QED 0.37
Compound (SMILES): O=S(=O)(O)c1cc(O)c2c(/N=C\c3ccccc3O)cc(S(=O)(=O)O)cc2c1
InChIKey: DUCCKQSNXPFEGT-NVMNQCDNSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 423.42, ALogP 2.5, HBA 7, HBD 4, PSA 161.56, QED 0.37
Compound (SMILES): c1ccc2c(NCCN3CCOCC3)nc(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: VNGKUXSPWRYFLG-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.43, ALogP 2.77, HBA 7, HBD 1, PSA 68.74, QED 0.73
Compound (SMILES): Cc1ccccc1-c1csc2ncnc(Sc3nnnn3C)c12
InChIKey: XDIDNXYSPWVIQK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.44, ALogP 3.34, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: JXLYSJRDGCGARV-NUBFIHFXSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(F)c(S(=O)(=O)NC2CCCCCC2)c1
InChIKey: NQKACOAFZOUWMI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 469.38, ALogP 4.84, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): Cc1nn(CCCC(=O)NCc2ccccc2)c(=O)c2c1sc1ccccc12
InChIKey: NPDRVRVLCZOUKZ-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 391.5, ALogP 4.02, HBA 5, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1ccc(Cl)cc1)N2
InChIKey: QNTUIXMHMNMLFA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 518.42, ALogP 4.27, HBA 5, HBD 3, PSA 104.37, QED 0.43
Compound (SMILES): COc1ccc2c(C)cc(SCC(=O)Nc3nsc(-c4ccc(C(C)(C)C)cc4)n3)nc2c1
InChIKey: VKAVFZCBVDJDGY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 478.64, ALogP 6.1, HBA 7, HBD 1, PSA 77, QED 0.34
Compound (SMILES): COc1ccc(-c2nc3cnc(OC)nc3n(-c3ccccc3)c2=O)cc1
InChIKey: PXFMFKPONFFSMS-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.37, ALogP 2.86, HBA 7, HBD 0, PSA 79.13, QED 0.56