lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c2sc(NC(=O)C3CC3)nc12
InChIKey: QGTRBRAEHMCVPN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 278.33, ALogP 2.66, HBA 5, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): N#CCCCSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1
InChIKey: MSEDEKSHLGGJQY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.59, ALogP 5.57, HBA 8, HBD 0, PSA 67.39, QED 0.27
Compound (SMILES): Cc1ccc(OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(-n2nc3ccccc3n2)c1
InChIKey: ONFGWLBGOYLTBU-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 436.49, ALogP 3.2, HBA 7, HBD 0, PSA 94.39, QED 0.35
Compound (SMILES): CCOC(=O)C1CCCN(C(S)=Nc2ccc(Nc3ccccc3)cc2)C1
InChIKey: IXFDRJNTFAUPKS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.52, ALogP 4.62, HBA 4, HBD 2, PSA 53.93, QED 0.34
Compound (SMILES): CCN(CC)CCCNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1
InChIKey: RDLHLPXIDOQCOT-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12885.91 nM (pChEMBL 4.889999866485596)
Descriptors: MW 370.28, ALogP 4.11, HBA 4, HBD 1, PSA 58.37, QED 0.71
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1
InChIKey: KCBDFPPSMORIIJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 322.41, ALogP 4.84, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): Nc1nc(NC(=O)c2cccs2)nn1-c1ccccc1
InChIKey: ZMKAVYADZYBOFM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.33, ALogP 2.16, HBA 6, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): O=c1cc(-c2cc3ccccc3o2)c2cc(O)ccc2o1
InChIKey: ZSADBVXZEDCHBR-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  24100 nM (pChEMBL 4.618000030517578)
Descriptors: MW 278.26, ALogP 3.91, HBA 4, HBD 1, PSA 63.58, QED 0.54
Compound (SMILES): Cc1cc(C)nc(Nc2nc(C)c3cc4c(cc3n2)OCO4)n1
InChIKey: MCUSAIAYMWQXQW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 309.33, ALogP 2.82, HBA 7, HBD 1, PSA 82.05, QED 0.78
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(C(=O)Nc4cccc(F)c4)C3)C2)cc1
InChIKey: ZNJZNAWGWDSNSE-HSZRJFAPSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.48, ALogP 3.99, HBA 3, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CCC(c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cccc(C)c2nc1O
InChIKey: NXMZGDZYQKYPPT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.62, ALogP 5.57, HBA 8, HBD 1, PSA 79.96, QED 0.37
Compound (SMILES): COc1cc(CNc2ccc(N3CCOCC3)cc2)cc(Br)c1OC
InChIKey: WBEVNMFKGPINRI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 407.31, ALogP 3.92, HBA 5, HBD 1, PSA 42.96, QED 0.79
Compound (SMILES): CC1=C(C)C[S+]([O-])N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: SBLYSFKKDRQLIT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.84, ALogP 2.34, HBA 3, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): Cl.c1ccc(CSc2nnc(-c3cccnc3)o2)cc1
InChIKey: WFPJEWQVVWBKGY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 269.33, ALogP 3.42, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): CCCN1CCCc2cc(CN)ccc21.O=C(O)C(=O)O
InChIKey: QDBRBZWCXUODAF-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 12956 nM (pChEMBL 4.889999866485596)
Descriptors: MW 204.32, ALogP 2.31, HBA 2, HBD 1, PSA 29.26, QED 0.82
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(C)cc4cc3c2N)n1
InChIKey: QJVAMHASECCPSS-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 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 426.52, ALogP 4.15, HBA 8, HBD 2, PSA 107.2, QED 0.46
Compound (SMILES): CC1=Nc2ccccc2N=C(N)C1c1ccccc1
InChIKey: PQTNTLAURNVWGR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 249.32, ALogP 3.57, HBA 3, HBD 1, PSA 50.74, QED 0.82
Compound (SMILES): O=C(COC(=O)c1cc(O)nc2ccccc12)Nc1nc(-c2ccccc2)cs1
InChIKey: QTDYZFRRVQATQA-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 405.44, ALogP 3.86, HBA 7, HBD 2, PSA 101.41, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCc1ccccc1
InChIKey: APNPHLHLCJBKOJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.43, ALogP 4.38, HBA 6, HBD 1, PSA 85.34, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(-c2ccccc2)s1
InChIKey: URCCNXYQSTUSNL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 217.29, ALogP 2.77, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1cccc(C(=O)Oc2csc(=S)n2C(=O)c2cccc(C)c2)c1
InChIKey: RWNQKQVCBRWYSF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.47, ALogP 4.8, HBA 6, HBD 0, PSA 48.3, QED 0.49
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1nnnn1Cc1ccco1)NC12CC3CC(CC(C3)C1)C2
InChIKey: BDXFAAMOJLRGLA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.6, ALogP 3.08, HBA 7, HBD 2, PSA 101.11, QED 0.68
Compound (SMILES): CCCOC(=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: JJXHRSZWSVVYDC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.35, ALogP 3.64, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CC1=C/C(=C/N(C)C)C(=O)O1
InChIKey: XLSZOIGPOCECOQ-ALCCZGGFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 153.18, ALogP 0.89, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccccc1F)c1cccc([N+](=O)[O-])c1
InChIKey: HCIHGBQVFALYSG-CMDGGOBGSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.25, ALogP 3.63, HBA 3, HBD 0, PSA 60.21, QED 0.37
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3c2sc2nc(C)cc(C)c32)cc1
InChIKey: ZPNSBKXDGIEISR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 363.44, ALogP 4.14, HBA 6, HBD 1, PSA 81.16, QED 0.74
Compound (SMILES): Nc1ccccc1C(=O)Nc1cccc(C(=O)O)c1
InChIKey: LYHAMJAJKKRNIK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.26, ALogP 2.22, HBA 3, HBD 3, PSA 92.42, QED 0.73
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2CC1C
InChIKey: OMBBTEAXQJIANI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 458.54, ALogP 2.79, HBA 6, HBD 0, PSA 104.07, QED 0.5
Compound (SMILES): COc1ccc(/C=C/c2nc3ccccc3n2Cc2ccccc2OC)cc1
InChIKey: CNLHXGLUVCVAQE-DTQAZKPQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.45, ALogP 5.27, HBA 4, HBD 0, PSA 36.28, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.O=C1C(c2ccccn2)=[N+]([O-])c2ccccc21
InChIKey: MMPTYEXNPWSTOR-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 224.22, ALogP 1.91, HBA 3, HBD 0, PSA 56.03, QED 0.55
Compound (SMILES): C[C@@H]1C(c2cccc(Cl)c2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: OCOVUQXMZLDEFH-FZKQIMNGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.84, ALogP 3.55, HBA 5, HBD 0, PSA 62.21, QED 0.81
Compound (SMILES): COC(=O)c1cccc2nc3c(C(C)O)cccc3nc12
InChIKey: CMJFOBNRYRSQGE-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 282.3, ALogP 2.62, HBA 5, HBD 1, PSA 72.31, QED 0.58
Compound (SMILES): CCC(C)S(=O)(=O)c1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1
InChIKey: NTEYDEZXIAKUDN-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 411.53, ALogP 3.81, HBA 7, HBD 0, PSA 94.31, QED 0.61
Compound (SMILES): Cc1nc(S)c(C#N)c(-c2ccco2)c1C(=O)N(C)C
InChIKey: PCDKYPPLWKROQV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.34, ALogP 2.51, HBA 5, HBD 1, PSA 70.13, QED 0.86
Compound (SMILES): COc1ccc(Nc2oc(-c3ccccc3Cl)nc2C#N)cc1
InChIKey: RXBBQCAWCVEWFQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.76, ALogP 4.62, HBA 5, HBD 1, PSA 71.08, QED 0.76
Compound (SMILES): CCCn1c(O)c(C#N)c(C)c(CN2CCCC(C)C2)c1=O
InChIKey: QCHBOQHRGXSTIX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.26, QED 0.93
Compound (SMILES): CC(C)c1cc(NCC2CCCO2)n2c(nc3ccccc32)c1C#N
InChIKey: YGCYWUNZOBNWJZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.42, ALogP 4.07, HBA 5, HBD 1, PSA 62.35, QED 0.78
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC2(CCN(C(=O)c3ccncc3)CC2)C1
InChIKey: AFRSAGOQRXEWNE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.41, ALogP 2.99, HBA 3, HBD 1, PSA 65.54, QED 0.89
Compound (SMILES): COCC(=O)N(C)C1(c2nnnn2CCOC(=O)Nc2cccc3ccccc23)CCCC1
InChIKey: XPPWOFVVNDFVPR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.52, ALogP 2.95, HBA 8, HBD 1, PSA 111.47, QED 0.56
Compound (SMILES): N#Cc1cccc(-c2ccc3ncnc(NC4CCNCC4)c3c2)c1
InChIKey: OTOZEMOGHCKFTI-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.41, ALogP 3.33, HBA 5, HBD 2, PSA 73.63, QED 0.77
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nc2scc(C3CC3)c2c1=O
InChIKey: KPFCCXJYQUFGRV-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 443.55, ALogP 3.73, HBA 8, HBD 1, PSA 94.2, QED 0.23
Compound (SMILES): COCCn1nnnc1C(c1cc2cc(C)ccc2nc1O)N1CCCCCC1
InChIKey: AKRAWXRDCDFPFV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.5, ALogP 2.85, HBA 8, HBD 1, PSA 89.19, QED 0.69
Compound (SMILES): CCNc1ccccc1CP(=O)(c1ccccc1)c1ccccc1O
InChIKey: IRSZJQSWKITYOA-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.39, ALogP 4.34, HBA 3, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1cccc(F)c1
InChIKey: YQUYFZNCCDXANN-SFHVURJKSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 3.7, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CCc1nn2c(=O)cc(COc3ccc(/C=C4\C(=N)N5N=C(C)SC5=NC4=O)cc3)nc2s1
InChIKey: TWNBCGPHQFRFOW-HINGXDCCSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 479.55, ALogP 2.93, HBA 10, HBD 1, PSA 125.37, QED 0.56
Compound (SMILES): O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl
InChIKey: PWPJGUXAGUPAHP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 511.15, ALogP 6.11, HBA 3, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): CCOC(=O)COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2
InChIKey: OKXGDCPPSJAKPN-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.37, ALogP 3.3, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CCl)n2)cc1
InChIKey: NDCXQFXHUZSBIB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.71, ALogP 2.24, HBA 5, HBD 2, PSA 76.72, QED 0.82
Compound (SMILES): O=C(O)CC/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIKey: GHVAFTZKRDDKEC-FMIVXFBMSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 388.83, ALogP 5.26, HBA 5, HBD 1, PSA 93.33, QED 0.46
Compound (SMILES): COc1cc(C(C[N+](=O)[O-])c2c(-c3ccccc3)cc3ccccn23)cc(OC)c1OC
InChIKey: YMTXMQBCTYFQOI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.48, ALogP 5.04, HBA 6, HBD 0, PSA 75.24, QED 0.29
Compound (SMILES): CCN(CCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)c1ccccc1
InChIKey: MMGHBKRCUCRVNT-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 424.57, ALogP 3.81, HBA 6, HBD 1, PSA 53.5, QED 0.58
Compound (SMILES): CCOc1ccc(NC(=O)CSc2ncnc3c2sc2ccccc23)cc1
InChIKey: BJKZIQSCVRQXDL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.51, ALogP 4.97, HBA 6, HBD 1, PSA 64.11, QED 0.37
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: UONPIBNFNBROTL-NRFANRHFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.91, ALogP 5, HBA 3, HBD 2, PSA 67.01, QED 0.44
Compound (SMILES): CS(=O)(=O)/C(C#N)=C\c1cnc(S(=O)(=O)c2ccccc2)s1
InChIKey: NJQVLZGGPVRKEO-GHXNOFRVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 354.43, ALogP 1.88, HBA 7, HBD 0, PSA 104.96, QED 0.78
Compound (SMILES): CCC1(C)CC(CCNS(=O)(=O)c2ccc(C)cc2)(c2ccc(C)cc2)CCO1
InChIKey: ZXZVWAIFXMVYPV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.6, ALogP 4.89, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): COc1cccc(=O)c2c(C)n(-c3ccc(C(=O)O)cc3)c(C)c12
InChIKey: DOYOMWGGFUTYAT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.35, ALogP 3.31, HBA 4, HBD 1, PSA 68.53, QED 0.8
Compound (SMILES): N#Cc1cc(-c2ccccc2)nc(Oc2ccc(Cl)cc2)n1
InChIKey: PUEDVHMLVSIAOO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.74, ALogP 4.46, HBA 4, HBD 0, PSA 58.8, QED 0.72
Compound (SMILES): CCC[C@@H]1C[C@@]1(CCC)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIKey: MAQBVAPOWAFDSU-QQCUFOOUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 466.01, ALogP 7.51, HBA 1, HBD 1, PSA 29.1, QED 0.31
Compound (SMILES): Cc1cccc(-c2cc3nc(-c4ccccc4)cc(O)n3n2)c1
InChIKey: NOTLTESZMFZPEP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 301.35, ALogP 4.08, HBA 4, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): Cc1cc([N+](=O)[O-])c2ccccc2[n+]1[O-]
InChIKey: YRPLTHBJMGSMKH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 204.19, ALogP 1.69, HBA 3, HBD 0, PSA 70.08, QED 0.31
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc3sccc3n2C)c1
InChIKey: DGXBSDSNXBUMHC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.38, ALogP 3.51, HBA 5, HBD 1, PSA 52.49, QED 0.8
Compound (SMILES): NC(=O)CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12
InChIKey: HDRBWCRNQYRTJM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.4, ALogP 2.24, HBA 5, HBD 1, PSA 88.12, QED 0.92
Compound (SMILES): CCNc1ccc2c(Cl)cc(=O)oc2c1
InChIKey: OHVFDYQBAHVHMB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 223.66, ALogP 2.88, HBA 3, HBD 1, PSA 42.24, QED 0.8
Compound (SMILES): CN(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1[N+](=O)[O-]
InChIKey: INCCZBKYRPVEAS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  16270 nM (pChEMBL 4.789000034332275)
Descriptors: MW 304.26, ALogP 0.41, HBA 6, HBD 2, PSA 121.65, QED 0.36
Compound (SMILES): COc1ccc2[nH]c(C(=O)Nc3ccc(C)c(F)c3)cc2c1
InChIKey: CMXUKKOQMOIOGB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.32, ALogP 3.88, HBA 2, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NC)cc1
InChIKey: YXHFUHKQZRKBOM-LGMDPLHJSA-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 388.5, ALogP 4.3, HBA 5, HBD 1, PSA 70.71, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3ccccc3)n(OCc3ccc(Cl)cc3)c2c1
InChIKey: DXBPSDRBNDZPRI-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.8, ALogP 4.89, HBA 5, HBD 0, PSA 70.19, QED 0.37
Compound (SMILES): O=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccc(Cl)cc2)N1CCc1ccccc1
InChIKey: JEJRMWYVHAWWRC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.91, ALogP 5.22, HBA 3, HBD 2, PSA 69.22, QED 0.46
Compound (SMILES): CCOc1cccc(OCCOc2ccccc2[N+](=O)[O-])c1
InChIKey: POCDQCMIQGKBBQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.31, ALogP 3.45, HBA 5, HBD 0, PSA 70.83, QED 0.42
Compound (SMILES): CC(=O)c1c(S)nc(-c2ccccc2)nc1N1CCN(Cc2ccccc2)CC1
InChIKey: XUUIPOIEZCJKRG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.54, ALogP 3.96, HBA 6, HBD 1, PSA 49.33, QED 0.4
Compound (SMILES): CC1C(=O)CC(c2ccco2)N2C(=O)C3C(C(=O)O)C4C=CC3(O4)C12
InChIKey: RQULTYIEQUNDLH-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 343.34, ALogP 1.16, HBA 5, HBD 1, PSA 97.05, QED 0.81
Compound (SMILES): COc1cccc(C2=CC(c3ccc(N(C)C)cc3)n3nnnc3N2)c1
InChIKey: SPFCYRLNZYUMOX-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 348.41, ALogP 2.8, HBA 7, HBD 1, PSA 68.1, QED 0.78
Compound (SMILES): O=C1C2=CC[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@@H]2[C@H](O)[C@@H]2O[C@H]12
InChIKey: FIKWSGWOHBBYHB-VPWDEIAASA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 339.35, ALogP 0.45, HBA 5, HBD 1, PSA 87.21, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(-c2nc3cnccc3n2C)cc1
InChIKey: LNHJFEXNYMWPIR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.38, ALogP 3.48, HBA 4, HBD 0, PSA 33.95, QED 0.73
Compound (SMILES): COC(=O)CSC1=NS(=O)(=O)c2ccccc21
InChIKey: AJCJFCAMKAYRGQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.32, ALogP 1.04, HBA 5, HBD 0, PSA 72.8, QED 0.75
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: ZLUGVWADQQLGMY-WJDWOHSUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.47, ALogP 4.9, HBA 5, HBD 2, PSA 93.45, QED 0.4
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: RLKOVNJIRIEOQF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.44, ALogP 4.44, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): O=C1CCCC=C1[C@H](CCc1ccccc1)OC(=O)c1ccc(Br)cc1
InChIKey: REDRSNYMDWYJDJ-NRFANRHFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.31, ALogP 5.29, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): O=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: RLUYKZDBKUSVIT-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 481.02, ALogP 3.99, HBA 8, HBD 0, PSA 71.58, QED 0.41
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2nn[nH]n2)o1
InChIKey: LYWIZGSMQODGRB-SNAWJCMRSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 219.2, ALogP 0.75, HBA 5, HBD 2, PSA 96.7, QED 0.74
Compound (SMILES): Cc1cc(C)cc(NC(=O)CCCn2c3ccccc3c(=O)c3ccccc32)c1
InChIKey: LSTZHFLRJWWTTN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.48, ALogP 5.19, HBA 3, HBD 1, PSA 51.1, QED 0.48
Compound (SMILES): Cn1c(SCc2ccc(C#N)cc2Cl)nc2ccccc21
InChIKey: LFTPDBVYGVQRJS-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 313.81, ALogP 4.39, HBA 4, HBD 0, PSA 41.61, QED 0.67
Compound (SMILES): COC1=C(Nc2ccc(O)cc2)C(=O)c2ccccc2C1=O
InChIKey: BMAYEIGETIZYBV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 295.29, ALogP 2.74, HBA 5, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2nnn(Cc3ccccc3C)c2N)c1
InChIKey: VPPNUFHSQFKKQN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.41, ALogP 2.49, HBA 7, HBD 2, PSA 104.29, QED 0.69
Compound (SMILES): Cc1ccc(C(C)C)c(Oc2nnnn2-c2ccccc2)c1
InChIKey: HSFLFTOBIAVHCT-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 294.36, ALogP 3.89, HBA 5, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): NC(=NOC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccccn1
InChIKey: JCNBXSCMTYCJSD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.27, ALogP 1.4, HBA 6, HBD 1, PSA 120.71, QED 0.29
Compound (SMILES): Cc1ccc(CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4ccco4)C(=O)N23)cc1
InChIKey: LTDJOUXXLQRJML-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.57, ALogP 4.58, HBA 6, HBD 1, PSA 87.27, QED 0.55
Compound (SMILES): COc1ccc(-c2noc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)cc1
InChIKey: LXAYWXHBTYQZBJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.53, ALogP 2.71, HBA 8, HBD 0, PSA 87.83, QED 0.59
Compound (SMILES): CC1CCN(C(=O)c2cc(-c3ccccc3O)on2)CC1
InChIKey: PYYBFWHCEUTYRO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.33, ALogP 2.92, HBA 4, HBD 1, PSA 66.57, QED 0.92
Compound (SMILES): Nc1c(C(=O)NC2CC2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2
InChIKey: FALMKKZFHGDVIU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 387.4, ALogP 2.78, HBA 7, HBD 2, PSA 104.29, QED 0.56