lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(S)=NC1c1ccccc1Cl
InChIKey: PKXGDYSGFVAGSX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.83, ALogP 3.45, HBA 4, HBD 1, PSA 41.9, QED 0.68
Compound (SMILES): COc1ccc(/C(O)=C/c2nc3ccccc3n(-c3ccccc3)c2=O)cc1
InChIKey: JSUJUKDCTFAOHG-JCMHNJIXSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 370.41, ALogP 4.45, HBA 5, HBD 1, PSA 64.35, QED 0.54
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3cc4ccccn4n3)CC2)c1
InChIKey: PHLPOCDAFQJNKZ-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 72922 nM (pChEMBL 4.139999866485596)
Descriptors: MW 334.42, ALogP 2.91, HBA 4, HBD 0, PSA 40.85, QED 0.72
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIKey: SRHQEOHMRBILGI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.22, ALogP 4.53, HBA 4, HBD 1, PSA 30.71, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)CC1
InChIKey: KFTSOQSFJIWFHV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.53, ALogP 4.26, HBA 3, HBD 1, PSA 48.57, QED 0.71
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)C(O)(c3c[nH]c4ccccc34)c3ccccc32)c1
InChIKey: WCRQFMVHEJPFAS-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 382.46, ALogP 4.57, HBA 2, HBD 2, PSA 56.33, QED 0.55
Compound (SMILES): C/C(Cl)=C\Cn1c(Nc2cccc(C)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: XXTPJXYYTPGKMM-XYOKQWHBSA-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 373.84, ALogP 2.63, HBA 7, HBD 1, PSA 73.85, QED 0.76
Compound (SMILES): CCNc1nc2nc(O)c3c(c2s1)OC(N)=C(C#N)C3c1ccc(C)cc1
InChIKey: SAMOSELYGDJNJZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.45, ALogP 3.36, HBA 8, HBD 3, PSA 117.08, QED 0.64
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)c2cc(C)n(CCC)c2C)n1
InChIKey: QLSNNWADLFXIGD-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 347.48, ALogP 3.94, HBA 6, HBD 1, PSA 68.01, QED 0.44
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIKey: QBLICEQUVVHMSW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.37, ALogP 7.31, HBA 3, HBD 2, PSA 57.78, QED 0.3
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: AOULUDBWBQBNHI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.57, ALogP 3.64, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): C=CCOc1ccc(C2NC(S)=NC3=C2CCc2ccccc23)cc1
InChIKey: PDXATFCCJICAGR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.47, ALogP 4.54, HBA 3, HBD 2, PSA 33.62, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O
InChIKey: YJSXUNDALGQAMJ-UYRXBGFRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.53, ALogP 4.26, HBA 9, HBD 1, PSA 92.32, QED 0.33
Compound (SMILES): Fc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1
InChIKey: CFPUVYHXHQEXLF-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 430.48, ALogP 4.55, HBA 6, HBD 0, PSA 51.89, QED 0.48
Compound (SMILES): C=CCn1c(C)cc(C(=O)CSc2nnc(NCc3ccccc3)s2)c1C
InChIKey: DYCRWCZPRDUZLC-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 398.56, ALogP 4.73, HBA 7, HBD 1, PSA 59.81, QED 0.32
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(-c3ccncc3)ccn2c1C(=O)OC
InChIKey: NKEAHESALVUHAE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 464.57, ALogP 3.16, HBA 8, HBD 0, PSA 111.88, QED 0.47
Compound (SMILES): Cc1ccc(-n2c(/C=C/c3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1
InChIKey: JTKIIKWCHGUKFH-UKTHLTGXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.42, ALogP 4.59, HBA 5, HBD 0, PSA 53.35, QED 0.52
Compound (SMILES): C=CCn1c(SCC(=O)c2cccs2)nnc1-c1cccc(OC)c1
InChIKey: UJQFXRIIFNMJQR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.49, ALogP 4.18, HBA 7, HBD 0, PSA 57.01, QED 0.34
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CSC3)cc1
InChIKey: ZHFFKVRJFSSMBQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.44, ALogP 3.91, HBA 6, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(-c3ccccc3)[n+](-c3ccccc3)c(-c3ccccc3)c2)cc1
InChIKey: LKDGLFTWGVHFGA-UHFFFAOYSA-M
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.5, ALogP 6.96, HBA 0, HBD 0, PSA 3.88, QED 0.29
Compound (SMILES): O=c1c(-c2ccccc2)nc2cncnc2n1Cc1ccccc1Cl
InChIKey: QPCJJMNFOSLKFQ-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.79, ALogP 3.56, HBA 5, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)Cc3cccs3)s2)cc1
InChIKey: LRYSABRRNBKPQA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.45, ALogP 3.38, HBA 6, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc(NCc3ccccc3)ncn2)c1
InChIKey: QFJRQXHZRGAWQM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.44, ALogP 3.13, HBA 5, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): Cc1c(CCC(C)C)c(O)n2c(nc3ccccc32)c1C#N
InChIKey: CLWIPJGYUUWKSI-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 293.37, ALogP 3.96, HBA 4, HBD 1, PSA 61.32, QED 0.79
Compound (SMILES): C(=C\c1[nH]ccc2c3ccccc3nc1-2)\c1ccc2c(c1)OCO2
InChIKey: BYBZVBAVDNNAQO-ALCCZGGFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 35338.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.34, ALogP 4.57, HBA 3, HBD 1, PSA 47.14, QED 0.59
Compound (SMILES): O=S(=O)(CCSc1ccccn1)c1nc2ccccc2s1
InChIKey: CYOASIJWVQLNRN-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 336.46, ALogP 3.26, HBA 6, HBD 0, PSA 59.92, QED 0.67
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(Cc4cccs4)c3n2)CC1
InChIKey: QDVIPTUAXBYHAD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.97, ALogP 3.37, HBA 8, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): COc1cc(NC(S)=NCCC(c2ccccc2)c2ccccc2)cc(OC)c1
InChIKey: OEYAOPPYJXHIJG-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 406.55, ALogP 5.62, HBA 3, HBD 2, PSA 42.85, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)cc2)cc1
InChIKey: QLWMDWNCSYEJDL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.44, ALogP 3.87, HBA 4, HBD 3, PSA 74.5, QED 0.61
Compound (SMILES): Cc1ccccc1N1CCN(CCCN2C(=O)CC(=C(c3ccccc3)c3ccccc3)C2=O)CC1
InChIKey: XCOQIERGCJRJSS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.62, ALogP 4.77, HBA 4, HBD 0, PSA 43.86, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1
InChIKey: FYXDQNJWQXPNJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92450 nM (pChEMBL 4.033999919891357)
Descriptors: MW 406.44, ALogP 3.86, HBA 6, HBD 1, PSA 91.86, QED 0.51
Compound (SMILES): COC(=O)C(N)Cc1ccc(O)c(O)c1.Cl
InChIKey: WFGNJLMSYIJWII-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 211.22, ALogP 0.14, HBA 5, HBD 3, PSA 92.78, QED 0.49
Compound (SMILES): Nc1ccc(-n2cc(-c3ccccc3)nc2S)cc1
InChIKey: ZSXPZXNNLLYIBO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.36, ALogP 3.41, HBA 4, HBD 2, PSA 43.84, QED 0.55
Compound (SMILES): Cc1cc(C)c(NC(=O)/C(=C/c2ccco2)c2ccccc2)c(C)c1
InChIKey: NFTMJFVQRCCGKC-XSFVSMFZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.42, ALogP 5.38, HBA 2, HBD 1, PSA 42.24, QED 0.65
Compound (SMILES): Cc1ccc(C)n1-c1ccc(-c2cc[nH]n2)cc1
InChIKey: HIZICVBMBKOZOF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 237.31, ALogP 3.48, HBA 2, HBD 1, PSA 33.61, QED 0.73
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4cccs4)CC3)c2cc1C
InChIKey: XWFVNRNNOSEADA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.54, ALogP 2.98, HBA 6, HBD 0, PSA 70.83, QED 0.61
Compound (SMILES): N=C(NOC(=O)c1ccccc1Cl)c1cccnc1
InChIKey: VSVJBEYULNOYHK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.7, ALogP 2.42, HBA 4, HBD 2, PSA 75.07, QED 0.5
Compound (SMILES): O=C1C=C2C[C@@]3(O)COc4cc(O)ccc4C3=C2C=C1O
InChIKey: MLWIYODOURBGPI-MRXNPFEDSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.27, ALogP 1.62, HBA 5, HBD 3, PSA 86.99, QED 0.67
Compound (SMILES): CCc1ccc(NC(S)=Nc2ccc3c[nH]nc3c2)cc1
InChIKey: MIZUYLIVYNGPNN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3426 nM (pChEMBL 5.460000038146973)
Descriptors: MW 296.4, ALogP 4.15, HBA 2, HBD 3, PSA 53.07, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2F)cc1
InChIKey: UXPTVGFNUBMSQS-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 260.27, ALogP 3.48, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CC1CCCC(N=C(S)Nc2ccc(SC(F)F)cc2)C1C
InChIKey: NJNXEQZYMFOLLB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.5, ALogP 5.52, HBA 2, HBD 2, PSA 24.39, QED 0.33
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(-c2cccc(Cl)c2Cl)o1
InChIKey: YEEGECWQZVQRSA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 347.2, ALogP 4.58, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): NC(=O)c1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1
InChIKey: IORNAGYAHIJMSI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.38, ALogP 1.15, HBA 9, HBD 3, PSA 144.22, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccc(N2CCCC2)cc1
InChIKey: ARIRRQBUSVGZPT-MDZDMXLPSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.34, ALogP 3.53, HBA 3, HBD 1, PSA 45.48, QED 0.87
Compound (SMILES): COc1ccc2nc(NC(=S)NC(=O)c3ccco3)sc2c1
InChIKey: WGGVSKKNPVAZHO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 333.39, ALogP 3.02, HBA 6, HBD 2, PSA 76.39, QED 0.72
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(C)cc1
InChIKey: LKDBYVFRYKHMSP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.48, ALogP 3.88, HBA 5, HBD 1, PSA 60.03, QED 0.78
Compound (SMILES): Cc1ccc(-c2nsc3c(N4CCN(C(=O)c5ccco5)CC4)ncnc23)cc1
InChIKey: AHOKOVMYZCGTBO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.48, ALogP 3.62, HBA 7, HBD 0, PSA 75.36, QED 0.52
Compound (SMILES): N=C(NOC(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIKey: LADSWXUCALUZSI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.72, ALogP 2.76, HBA 5, HBD 2, PSA 80.64, QED 0.51
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3cccc(OC)c3)cs2)cc1
InChIKey: LBXCXLPDTRAQTL-FXBPSFAMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 476.6, ALogP 5.29, HBA 8, HBD 1, PSA 87.48, QED 0.3
Compound (SMILES): COc1cccc(NC(=O)c2nnn(CCc3ccccc3)c2N)c1
InChIKey: WZSKPEOFQLGJIX-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 337.38, ALogP 2.36, HBA 6, HBD 2, PSA 95.06, QED 0.72
Compound (SMILES): CCCNC(=O)c1noc2c1CCc1ccccc1-2
InChIKey: PJGPFPBITKSDBX-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 256.3, ALogP 2.58, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): Cc1nnc(SC(=O)N2c3ccccc3Sc3ccccc32)s1
InChIKey: CCWBJWIPQQIPJH-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 10447 nM (pChEMBL 4.980000019073486)
Descriptors: MW 357.49, ALogP 5.36, HBA 6, HBD 0, PSA 46.09, QED 0.55
Compound (SMILES): Cc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: CCWICUBWMJUQNO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4920 nM (pChEMBL 5.308000087738037)
Descriptors: MW 475.52, ALogP 0.55, HBA 7, HBD 2, PSA 123.27, QED 0.58
Compound (SMILES): Cc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(CCCN3CCOCC3)c2n1
InChIKey: VXSDORXRHVEEIK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.53, ALogP 2.36, HBA 8, HBD 0, PSA 68.54, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NCC(C)C)cc3)CC2)cc1
InChIKey: YDJIGDXZSOPMGA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 459.61, ALogP 2.91, HBA 5, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): O=S(=O)(c1cccc(-c2cn3cccnc3n2)c1)N1CCOCC1
InChIKey: DTAMVGTXRFXASN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.4, ALogP 1.42, HBA 6, HBD 0, PSA 76.8, QED 0.72
Compound (SMILES): Cc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1
InChIKey: IOUORVYECQCYHG-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 320.44, ALogP 3.17, HBA 4, HBD 0, PSA 49.74, QED 0.87
Compound (SMILES): CC(C)(C)N=C(S)NCc1ccco1
InChIKey: GLYAQCBBYVHRKA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 212.32, ALogP 2.45, HBA 2, HBD 2, PSA 37.53, QED 0.45
Compound (SMILES): Cc1ccc(/C=C/c2nc(O)c3c(C)c(C(=O)O)sc3n2)cc1[N+](=O)[O-]
InChIKey: LEPNVICBLWVZKF-AATRIKPKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID435024]
Measurement: IC50 = 16844.96 nM (pChEMBL 4.769999980926514)
Descriptors: MW 371.37, ALogP 3.79, HBA 7, HBD 2, PSA 126.45, QED 0.53
Compound (SMILES): CCCC(=O)NC(c1ccc2c(c1)OCO2)c1cc(Cl)c2cccnc2c1O
InChIKey: BIQMEYCMAGHOEQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 398.85, ALogP 4.33, HBA 5, HBD 2, PSA 80.68, QED 0.67
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: UNZZWPZBBZRBSR-ARROIKNCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 592.7, ALogP 4.21, HBA 7, HBD 0, PSA 93.97, QED 0.28
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(NC(=O)C3CC(=O)N(Cc4ccc(C)cc4)C3)s2)cc1
InChIKey: WGBDJFUJUOWBNT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 496.61, ALogP 3.91, HBA 8, HBD 1, PSA 101.49, QED 0.29
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=C(\CC(=O)O)c1nc2ccccc2s1
InChIKey: ZVDIXTJKCNITLU-SDNWHVSQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.9, ALogP 5.46, HBA 5, HBD 1, PSA 68.01, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)C(S)=NC2CCCCC2)cc1
InChIKey: SNDZMJZYSXMHKR-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 292.4, ALogP 3.29, HBA 3, HBD 2, PSA 50.69, QED 0.51
Compound (SMILES): COc1ccc2c(=O)c3c(=O)n(Cc4ccco4)c(-c4ccc(C)cc4)nc3oc2c1
InChIKey: MOCAPQPXQHQWHQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.42, ALogP 4.13, HBA 7, HBD 0, PSA 87.47, QED 0.41
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1cccnc1
InChIKey: CFWANZBETGRJIN-AATRIKPKSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 230.29, ALogP 2.8, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: MFWPKJLBHKRMKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.46, ALogP 3.36, HBA 9, HBD 0, PSA 88.36, QED 0.46
Compound (SMILES): COc1ccc(CNc2nc(-c3ccc(N(C)C)cc3)nc3ccccc23)c(OC)c1
InChIKey: NJIDTGVEZXZNFH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 4.99, HBA 6, HBD 1, PSA 59.51, QED 0.46
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)ccc1O
InChIKey: DLRUGRPGYYZBIG-WJDWOHSUSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.47, ALogP 4.02, HBA 6, HBD 2, PSA 61.8, QED 0.61
Compound (SMILES): O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: VAOHLMLUNCWDJI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.42, ALogP 3.29, HBA 5, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CCOC(=O)c1sc(C)c(C(=O)NCCCN2CCOCC2)c1N
InChIKey: VVWCHPIDNVOLMO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.46, ALogP 1.27, HBA 7, HBD 2, PSA 93.89, QED 0.56
Compound (SMILES): C=C1C(=O)C=C[C@]2(C)C[C@@H]3OC(=O)[C@](C)(O)[C@H]3C[C@@H]12
InChIKey: CYMAWWCMMZZOTB-GSZDYRQJSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 10269 nM (pChEMBL 4.989999771118164)
Descriptors: MW 262.3, ALogP 1.39, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2cccc(Cl)c2)nc1-c1ccco1
InChIKey: GZZLHIZFGQDPLE-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.82, ALogP 3.7, HBA 7, HBD 2, PSA 112.04, QED 0.51
Compound (SMILES): Cc1ccsc1C(=O)Nc1nc2ccccc2[nH]1
InChIKey: QMXSYTLADFTOHD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 257.32, ALogP 3.19, HBA 3, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): S=C(NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: LIJQCIJGALPOPS-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 312.23, ALogP 3.88, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): CC(NC(=O)Nc1ccc(Br)cc1)C(C)(C)C
InChIKey: ACZYGVBVHCQBDF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.21, ALogP 4.01, HBA 1, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1
InChIKey: UFXRJYCYGSXGAT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 473.62, ALogP 3.72, HBA 5, HBD 2, PSA 95.58, QED 0.69
Compound (SMILES): CC(=O)NC1C(OCCOc2ccc(Cl)cc2Cl)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: ALDVCNIWGUAYRR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 536.36, ALogP 2.04, HBA 10, HBD 1, PSA 135.69, QED 0.27
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cn(Cc2ccc(F)cc2)nn1
InChIKey: FSWLTVCGFNLBSC-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 340.31, ALogP 2.45, HBA 6, HBD 1, PSA 78.27, QED 0.79
Compound (SMILES): COc1cc(/C=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIKey: WDUOPQZLRWPGTF-ZEELXFFVSA-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 456.49, ALogP 3.8, HBA 8, HBD 0, PSA 81.68, QED 0.56
Compound (SMILES): Cc1cc2cc(CCNC(=O)c3ccc(Br)o3)c(O)nc2cc1C
InChIKey: RQMUJRQFJXFLLI-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 389.25, ALogP 3.89, HBA 4, HBD 2, PSA 75.36, QED 0.71
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CC2)CCN(c2ccncc2)CC3)cc1
InChIKey: KPILUSAHPYZUAU-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 365.48, ALogP 3.61, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1c(-c2ccccc2)noc1C
InChIKey: LFSNGHFQQCNOCX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.5, ALogP 5.73, HBA 6, HBD 1, PSA 81.43, QED 0.41
Compound (SMILES): O=c1oc2ccccc2cc1-c1nc2ccccc2o1
InChIKey: RVDUJQJNCDQXMC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.25, ALogP 3.6, HBA 4, HBD 0, PSA 56.24, QED 0.49
Compound (SMILES): CC(C)(O)C(Cl)(Cl)Cl
InChIKey: OSASVXMJTNOKOY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 177.46, ALogP 2.13, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): O=C(CCc1ccccc1)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: SLPTUIXYQXRNAL-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 433.56, ALogP 2.15, HBA 5, HBD 2, PSA 87.74, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NC(C)c3ccccc3)o2)cc1OC
InChIKey: JDTDMOCFMJYSRB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 349.39, ALogP 4.4, HBA 6, HBD 1, PSA 80.31, QED 0.71
Compound (SMILES): O=C(NC(=O)c1ccccc1)Nc1ccccn1
InChIKey: PVKGCZZLXAMCRZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 241.25, ALogP 2.04, HBA 3, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): CSc1ccc(-c2nnn(Cc3ccccn3)n2)cc1
InChIKey: YVYFREYQUFJWAM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.36, ALogP 2.51, HBA 6, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(-c3ccccc3F)cs2)c1C(F)(F)F
InChIKey: TXHRFMAJDMMYJQ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 34335 nM (pChEMBL 4.460000038146973)
Descriptors: MW 385.34, ALogP 4.33, HBA 6, HBD 0, PSA 57.01, QED 0.5
Compound (SMILES): COCCCNc1ncnc2ccc(C)cc12
InChIKey: PUVCHUFJWGUBOC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.3, ALogP 2.39, HBA 4, HBD 1, PSA 47.04, QED 0.8
Compound (SMILES): CCOc1ccc2nc3sc(C(=O)N4CCN(C)CC4)c(N)c3cc2c1
InChIKey: TXDMKMGDCVXDHD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.48, ALogP 2.82, HBA 6, HBD 1, PSA 71.69, QED 0.77