lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2c(=O)c(C)nc3cnc(N4CCNCC4)nc32)cc1
InChIKey: FCRALQSACSRZNV-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 352.4, ALogP 0.9, HBA 8, HBD 1, PSA 85.17, QED 0.75
Compound (SMILES): CCCC(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIKey: CHACYFKHMPEPQH-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 307.39, ALogP 2.88, HBA 4, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCCN1CCN(c3cc(Cl)ccc3C)CC1)C(=O)CO2
InChIKey: MVXPAKIPBLQCDB-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 592.16, ALogP 2.73, HBA 7, HBD 1, PSA 102.5, QED 0.4
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(CCc4ccccc4)c3n2)CC1
InChIKey: QABXFTWQZGZMGY-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 479.59, ALogP 3.34, HBA 8, HBD 0, PSA 72.08, QED 0.39
Compound (SMILES): COCC#Cc1ccc(C2C(C)CCC3C(=O)N4C(CCC(C)C4c4ccc(C#CCOC)cc4)C(=O)N32)cc1
InChIKey: RWKHXLWNDKZCNK-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 538.69, ALogP 4.73, HBA 4, HBD 0, PSA 59.08, QED 0.53
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
InChIKey: XNZKOXSLLCUTPF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 439.5, ALogP 5.05, HBA 5, HBD 0, PSA 55.32, QED 0.47
Compound (SMILES): Cc1noc(C)c1-c1nc(NC2CC2)c2ccccc2n1
InChIKey: XCINVDNLCCXLLT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.33, ALogP 3.48, HBA 5, HBD 1, PSA 63.84, QED 0.8
Compound (SMILES): C/C(CCN1CCCc2nc(C)c(C)cc21)=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1
InChIKey: ZCSUYCHKAQUGEK-OJCBESBOSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.63, ALogP 4.36, HBA 8, HBD 1, PSA 88.66, QED 0.35
Compound (SMILES): COCCn1c(=O)c(CCc2ccccc2)nc2cnc(OC)nc21
InChIKey: MCFRLPGSJHTESG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.38, ALogP 1.63, HBA 7, HBD 0, PSA 79.13, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2cnc(SCC(=O)NCC3CCCO3)n(C)c2=O)cc1C
InChIKey: WJIDFEFYOGJOKU-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7831 nM (pChEMBL 5.110000133514404)
Descriptors: MW 430.53, ALogP 2.04, HBA 7, HBD 2, PSA 102.32, QED 0.51
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cncnc2Nc2ccccc2)cc1
InChIKey: UYHNZFMACSLUPZ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.38, ALogP 3.59, HBA 4, HBD 1, PSA 58.12, QED 0.8
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIKey: RDCMUVUUEFVYFO-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.51, ALogP 4.02, HBA 5, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CN(Cc1ccco1)c1cc(-c2ccoc2)ncn1
InChIKey: KZHIUGGNTASZHY-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 255.28, ALogP 2.97, HBA 5, HBD 0, PSA 55.3, QED 0.72
Compound (SMILES): CCOCN(C(=O)Cn1cnc2cc(C)c(C)cc21)c1c(C)cccc1CC
InChIKey: WFSUGCXKTCUZRS-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.5, ALogP 4.55, HBA 4, HBD 0, PSA 47.36, QED 0.57
Compound (SMILES): CCCn1c(C(C)Nc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)nc2ccccc21
InChIKey: ZPESNRBDVQAQQF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 441.94, ALogP 6.3, HBA 7, HBD 1, PSA 85.88, QED 0.27
Compound (SMILES): CS(=O)(=O)N1CCC2(CCN(C(c3ccccc3)c3ccccc3)CC2)CC1
InChIKey: GKVKQIYBEVGLPA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 398.57, ALogP 3.91, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2ncnc(N3CCOCC3)c2c1
InChIKey: NAWIJJCAKBEGFD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.45, ALogP 3.2, HBA 5, HBD 0, PSA 41.49, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1
InChIKey: HEAXMWABSKJMTI-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 418.47, ALogP 1.37, HBA 6, HBD 0, PSA 85.38, QED 0.75
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3Cl)c3c2cnc2ccccc23)cc1
InChIKey: YTOPEILPCODMSV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.82, ALogP 6.03, HBA 3, HBD 0, PSA 30.71, QED 0.38
Compound (SMILES): Cc1ccc2c(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)coc2c1C
InChIKey: MWVDVZUMNUSYOG-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 382.89, ALogP 4.59, HBA 3, HBD 0, PSA 36.69, QED 0.66
Compound (SMILES): CC(C)Oc1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIKey: PSPAWIWVOJWSTF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.34, ALogP 4.47, HBA 3, HBD 1, PSA 51.47, QED 0.77
Compound (SMILES): O=c1[nH]c2ccc(NCc3ccc(-c4cccc(Cl)c4)o3)cc2[nH]1
InChIKey: ZPOCNXYHYJFMCM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 339.78, ALogP 4.38, HBA 3, HBD 3, PSA 73.82, QED 0.52
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3c4c(sc32)CN(C(C)=O)CC4)c1
InChIKey: BBONEJKTGABJHG-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 518.6, ALogP 2.82, HBA 8, HBD 1, PSA 102.64, QED 0.42
Compound (SMILES): COc1cc(OC)c2c(-c3cccc(-c4cccc(C)c4)c3)cc(=O)oc2c1
InChIKey: XFNLJRDTRMHIEY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.42, ALogP 5.45, HBA 4, HBD 0, PSA 48.67, QED 0.45
Compound (SMILES): CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: YPNXWZYYRQEACL-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.4, ALogP 3.61, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCN(C(=O)c3nsc4ccccc34)CC2)c1
InChIKey: RIDHZLKNOVMLJD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 394.5, ALogP 3.9, HBA 4, HBD 1, PSA 65.54, QED 0.72
Compound (SMILES): CN(CCc1ccccc1)C(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1
InChIKey: KUGFSNFQNVVKBU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 404.39, ALogP 4.59, HBA 4, HBD 0, PSA 55.57, QED 0.58
Compound (SMILES): Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3nc4ccc(F)cc4s3)n2)c1
InChIKey: GUFFBAMGKNOBLD-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 476.94, ALogP 4.41, HBA 7, HBD 1, PSA 101.91, QED 0.43
Compound (SMILES): O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@@H]3CC[C@H]12)OCc1ccccc1
InChIKey: FIGVSNMRZWISKU-XMNFZQEMSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 513.5, ALogP 2.5, HBA 7, HBD 3, PSA 128.53, QED 0.43
Compound (SMILES): CCOc1ccc(N2CC(c3nc4ccccc4n3CCCOc3ccccc3)CC2=O)cc1
InChIKey: MPVVOWVPNTWYKM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 455.56, ALogP 5.42, HBA 5, HBD 0, PSA 56.59, QED 0.32
Compound (SMILES): CCOc1ccc(NC(=O)c2cc3c(=O)n(Cc4cccs4)ccc3nc2C)cc1
InChIKey: FPYIZLRHZVQCLW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.51, ALogP 4.47, HBA 6, HBD 1, PSA 73.22, QED 0.5
Compound (SMILES): COc1cccc(-c2cc(NCc3ccccc3)ncn2)c1
InChIKey: LMEAZZNOUQIIPL-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.35, ALogP 3.76, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): CCCC[C@]12Cc3ccccc3[C@H](O1)c1c(cc(-c3ccccc3)oc1=O)O2
InChIKey: JYTKYEDYGNDYLU-LADGPHEKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.44, ALogP 5.25, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): CCc1ccc2c(O)c3c(cc2c1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O
InChIKey: DIAOGWYBBJCPAD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 392.36, ALogP 3.08, HBA 7, HBD 3, PSA 121.13, QED 0.35
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cccs4)c(=O)n(Cc4cccc(OC)c4)c3n2)cc1
InChIKey: VFAMUMKJJOIOHR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 472.53, ALogP 4.77, HBA 9, HBD 0, PSA 88.36, QED 0.34
Compound (SMILES): Cn1cc(-c2nc3cnc(N4CCNCC4)nc3n(C)c2=O)c2ccccc21
InChIKey: YHWXMVWNOQHUMC-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.44, ALogP 1.29, HBA 8, HBD 1, PSA 80.87, QED 0.57
Compound (SMILES): c1ccc(Nc2ncncc2-c2ccc3c(c2)OCO3)cc1
InChIKey: WYSRMHQAJBKLBF-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 291.31, ALogP 3.62, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): COc1ccccc1-c1nccc(NCc2cccc(C)c2)n1
InChIKey: YXZFSPSQYLQZTB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CCC4[C@@]5(C)CCC(O)[C@@](C)(CO)C5CC[C@@]43C)C2C1
InChIKey: PGOYMURMZNDHNS-BHMVMNPMSA-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 472.71, ALogP 6.21, HBA 3, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): O=c1c(-c2cccs2)nc2cncnc2n1Cc1ccc(F)cc1
InChIKey: LNDJFAHBNXCYFT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.37, ALogP 3.1, HBA 6, HBD 0, PSA 60.67, QED 0.58
Compound (SMILES): O=C(c1ccco1)N1CCC2(CC1)CN(c1cccc(-c3ccccc3)c1)C2
InChIKey: JMLUYTYMRSRYCW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 372.47, ALogP 4.69, HBA 3, HBD 0, PSA 36.69, QED 0.67
Compound (SMILES): COc1ccccc1CNC(=O)Cn1nc(C)n2cccc2c1=O
InChIKey: ACEKSTAULYBJCH-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 326.36, ALogP 1.13, HBA 6, HBD 1, PSA 77.63, QED 0.76
Compound (SMILES): CC(C)C1=CC2=CC[C@@H]3[C@](C)(CO)CCC[C@]3(C)C2CC1
InChIKey: GQRUHVMVWNKUFW-RAFMOHDBSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 288.48, ALogP 5.11, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): Cc1cc(C)cc(-n2nnc(-c3nsc(NC(=O)c4ccccc4Cl)n3)c2C)c1
InChIKey: MVSVXQCHUHYDTM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.92, ALogP 4.62, HBA 7, HBD 1, PSA 85.59, QED 0.52
Compound (SMILES): Cc1ccc(S(C)(=O)=O)c(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: WMWJRXNAILNAFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 438.33, ALogP 5.53, HBA 4, HBD 1, PSA 76.38, QED 0.58
Compound (SMILES): O=C(CSc1nnc2ccc3ccccc3n12)c1ccc(F)cc1
InChIKey: BCCMCKZJVYOKRE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.38, ALogP 4, HBA 5, HBD 0, PSA 47.26, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)CS(=O)(=O)Cc3ccc(Cl)cc3)n2)cc1
InChIKey: MAVKJXJLJAJORW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 565.12, ALogP 6.02, HBA 7, HBD 1, PSA 100.28, QED 0.24
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4cccs4)c(=O)n(CCC#N)c3n2)c1
InChIKey: FTPBRPKGQWNJBU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.46, ALogP 3.58, HBA 9, HBD 1, PSA 105.72, QED 0.52
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)C(CS(=O)(=O)Cc2cccc(F)c2)N3)cc1
InChIKey: BPNPMAOKRLYQPY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 481.55, ALogP 3.41, HBA 5, HBD 3, PSA 104.37, QED 0.48
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccccc3C(F)(F)F)c12
InChIKey: PPVZUZPOOWQBMA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against huntingtin protein aggregation incubated for 48 hrs by multiplexed assay based HTT f3(agr) method
Measurement: AC50 = 28180 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.41, ALogP 4.05, HBA 8, HBD 0, PSA 69.38, QED 0.49
Compound (SMILES): CCc1ccc(C(=O)c2c(N)c(-c3nc(-c4ccc5c(c4)OCO5)cs3)c3ccccn23)cc1
InChIKey: OMULDBVHOWZSOL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.55, ALogP 5.83, HBA 7, HBD 1, PSA 78.85, QED 0.33
Compound (SMILES): COc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
InChIKey: BIZVSJCNEGIQFF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.44, ALogP 4.66, HBA 5, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): CC(=O)N1CCCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21
InChIKey: SGNLYCHBOYVEQD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.43, ALogP 4.03, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): COc1ccc(-c2[nH]nc3nc(-c4cc(OC)c(OC)c(OC)c4)cc(C(=O)O)c23)cc1
InChIKey: DRWHPSIPUXCNTN-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 435.44, ALogP 4.02, HBA 7, HBD 2, PSA 115.79, QED 0.45
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)c1
InChIKey: UFQAIMCUJPNZBX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.47, ALogP 4.85, HBA 6, HBD 1, PSA 70.31, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)c(CNc3ccccc3)cc3cc4c(cc32)OCCO4)cc1
InChIKey: DAIPLDAPTCKTAQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.51, ALogP 4.33, HBA 6, HBD 2, PSA 81.59, QED 0.45
Compound (SMILES): Cc1nc(NC2CCCCC2)c2nc(-c3ccccc3)n(CCN3CCCC3)c2n1
InChIKey: URKOUQOAIQKDJF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.56, ALogP 4.64, HBA 6, HBD 1, PSA 58.87, QED 0.65
Compound (SMILES): COc1ccc(-c2cnc(C)o2)cc1S(=O)(=O)Nc1ccc(C)c(F)c1
InChIKey: PDMTUNUGBZKHMK-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 376.41, ALogP 3.91, HBA 5, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1.Cl
InChIKey: PWTBMBAQRAOAFF-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 250.26, ALogP 1.87, HBA 4, HBD 1, PSA 73.95, QED 0.72
Compound (SMILES): c1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: HRDICTNVOLCIEV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.34, ALogP 3.48, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CN(Cc1ccco1)C(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2
InChIKey: DTYDEZSZDYFGSZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.54, ALogP 6, HBA 4, HBD 0, PSA 53.76, QED 0.36
Compound (SMILES): CC[C@@H]1O[C@]2(C=C[C@@H]1C)C[C@H]1C[C@H](C/C=C(\C)[C@@H](O[C@@H]3C[C@H](OC)[C@H](O[C@@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3CO[C@@H]4[C@@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIKey: KRRPLZSMUKEBDL-RQEAMLSWSA-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 845.04, ALogP 4.74, HBA 14, HBD 3, PSA 170.06, QED 0.24
Compound (SMILES): O=C(Nc1ccccc1)N1CCCC2(CCN(C(=O)Oc3ccccc3)CC2)C1
InChIKey: BERISRQFWNFRGX-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 393.49, ALogP 4.6, HBA 3, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): Clc1ccc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)cc1
InChIKey: KILORUFVRVIPCN-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 408.89, ALogP 4.2, HBA 6, HBD 1, PSA 59.51, QED 0.7
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(NCc3cccnc3)c2c1
InChIKey: ISJJYXAHWPHCEL-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 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3cc(OC)ccc32)c1
InChIKey: DLYGEGDUIFGNMY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.5, ALogP 4.2, HBA 6, HBD 1, PSA 86.63, QED 0.42
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccc(Br)cc2O)nc2sccn12
InChIKey: APOWOOUBHQIDMK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.3, ALogP 5.58, HBA 5, HBD 2, PSA 49.56, QED 0.47
Compound (SMILES): COc1ccccc1CN1CCC2(CC1)CCN(C(C)=O)CC2
InChIKey: BPJXXWKLKHSBFA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.44, ALogP 2.92, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cn(CC(O)CN3CCCCCC3)c3ccccc23)cc1
InChIKey: QSDXBTUAMQQWDX-CCEZHUSRSA-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 416.57, ALogP 5.08, HBA 4, HBD 1, PSA 45.47, QED 0.43
Compound (SMILES): CCNc1ncc2nc(C)c(=O)n(Cc3cccs3)c2n1
InChIKey: JUTVIJLPPNGZGT-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.38, ALogP 2.04, HBA 7, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CCN1CCN(CCCNC(=O)c2cc3c(s2)-c2c(C)cccc2OC3)CC1
InChIKey: UJOWNZVQTKSBRO-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 399.56, ALogP 3.37, HBA 5, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): Cc1cccc(C)c1NC(=O)CCCn1c(=O)c2cccn2c2ccccc21
InChIKey: LAKDAFYNIUHGLL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.46, ALogP 4.29, HBA 4, HBD 1, PSA 55.51, QED 0.57
Compound (SMILES): Cn1cccc1C(=O)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1
InChIKey: XBDQIYSGXAMJGK-SANMLTNESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.54, ALogP 4.82, HBA 3, HBD 0, PSA 28.48, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)CCc3ccccc32)c1C
InChIKey: ATCJMZFGCHBHDV-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 308.38, ALogP 3.22, HBA 2, HBD 1, PSA 49.41, QED 0.95
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccccc3C#N)c12
InChIKey: XIODWYDECHLFPD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death incubated for 48 hrs by Cytox-Glo based protease release HTT f3(pro) method
Measurement: AC50 = 15850 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.42, ALogP 2.9, HBA 9, HBD 0, PSA 93.17, QED 0.52
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccc(F)cc21)N1CCN(c2ccccc2F)CC1
InChIKey: CGHIKOSJASKFHD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 422.44, ALogP 2.88, HBA 5, HBD 0, PSA 49.96, QED 0.51
Compound (SMILES): Cc1ccccc1-c1nc(NCCN2CCOCC2)c2ccccc2n1
InChIKey: LLPIDJXFHUUTPC-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.45, ALogP 3.35, HBA 5, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): CC(=O)N1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)CC2
InChIKey: CKYQXKPGIVYDMV-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 348.49, ALogP 4.58, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2c(c1)N(Cc1ccc(F)cc1)CCS2
InChIKey: NNGZPWTTYBZMOY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.5, ALogP 4.87, HBA 3, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): Cc1ccc(C2=CC(c3ccccc3F)n3c(nc4ccccc43)N2)cc1C
InChIKey: JAIGJINBIKLSBX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.44, ALogP 5.85, HBA 3, HBD 1, PSA 29.85, QED 0.48
Compound (SMILES): CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/O[C@@H](C)CN4CCCc5nc(C)c(C)cc54)[C@@H]3CC[C@@H]2C1=O
InChIKey: PWUNPSZNNDVYDT-PMRYTFRWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 498.62, ALogP 1.98, HBA 8, HBD 2, PSA 115.56, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2ccco2)c1
InChIKey: HNBWZGWPMRLNKC-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 461.5, ALogP 4.52, HBA 8, HBD 1, PSA 99.5, QED 0.28
Compound (SMILES): CCC(C)Cn1c(COc2ccc(OC)cc2)nc2ccccc21
InChIKey: NACOZGDUTOPTHQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.42, ALogP 4.67, HBA 4, HBD 0, PSA 36.28, QED 0.63
Compound (SMILES): CCCN(CCC)CCCNC(=O)C1CCN(c2nc3ccc(CC)cc3s2)CC1
InChIKey: MDFYWTRBXNCBGG-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 430.66, ALogP 4.7, HBA 5, HBD 1, PSA 48.47, QED 0.52
Compound (SMILES): CCc1ccc(NC(=O)c2cc3ccccn3n2)cc1
InChIKey: VTVIPCFPPUBDOG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 265.32, ALogP 3.15, HBA 3, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2cc(F)ccc21)NCCCN1CCN(c2ccccc2F)CC1
InChIKey: FYKHKNXPZZVOEX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 494.61, ALogP 4.98, HBA 5, HBD 1, PSA 40.51, QED 0.35
Compound (SMILES): Nc1nc2c(nc(Br)n2C2O[C@H]3CO[P@@](=O)([O-])O[C@@H]3C2O)c(=O)[nH]1.[Na+]
InChIKey: ZJRFCXHKYQVNFK-AAXXAWHJSA-M
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 424.1, ALogP -0.76, HBA 10, HBD 4, PSA 174.81, QED 0.34
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)o1
InChIKey: BFLLJVJYARDXFM-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 389.86, ALogP 4.34, HBA 6, HBD 1, PSA 77.25, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2ccc3ncnc(NCc4ccccc4)c3c2)c1
InChIKey: ZVNJLNNYHZORJI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.4, ALogP 4.78, HBA 4, HBD 1, PSA 61.6, QED 0.58