lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNC(=O)C(C)N(Cc2ccco2)C(=O)c2snc(C(N)=O)c2N)cc1
InChIKey: UYMGDYVVZDFCHU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.51, ALogP 1.77, HBA 8, HBD 3, PSA 153.78, QED 0.44
Compound (SMILES): C[C@H](CO)NC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: HOHJGPDAAXLSLJ-KXMWUTRISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 448.5, ALogP 3.38, HBA 3, HBD 3, PSA 78.43, QED 0.44
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIKey: UHULMNMQLKZMCL-FQEVSTJZSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.42, ALogP 3.41, HBA 3, HBD 0, PSA 36.69, QED 0.87
Compound (SMILES): CCOC(=O)CNC(=O)CSP(=S)(OCC)OCC
InChIKey: PMRWIUOWPODCEJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.38, ALogP 1.7, HBA 7, HBD 1, PSA 73.86, QED 0.48
Compound (SMILES): O=C(NC(=S)N1CCCCCC1)c1ccccc1Cl
InChIKey: XTSITMAKTFEFFR-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 296.82, ALogP 3.23, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CC(C)c1ccc(Nc2nnc(SCC(=O)Nc3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)s2)cc1
InChIKey: HUYLKTSGPYRKPT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 576.71, ALogP 5.33, HBA 12, HBD 2, PSA 157.08, QED 0.14
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn2ccccc2n1
InChIKey: HFQZUUMJLHDDRT-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 322.37, ALogP 2.42, HBA 5, HBD 1, PSA 58.87, QED 0.8
Compound (SMILES): CCCc1cc2c(n1Cc1cc(F)cc(F)c1)C(C)C1CN(C(=O)c3ccccc3)C(C)(C(=O)OC)C21
InChIKey: LWHZJVLHFDAJEE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 506.59, ALogP 5.67, HBA 4, HBD 0, PSA 51.54, QED 0.4
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccccc2Cl)nc1O
InChIKey: MLBPAQJYELTHHW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.65, ALogP 4, HBA 3, HBD 1, PSA 56.91, QED 0.87
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCc5ccccc5C4)c3)CC2C)c1
InChIKey: TZLMPZSTCIDEIB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 489.64, ALogP 4.09, HBA 4, HBD 0, PSA 60.93, QED 0.55
Compound (SMILES): CC(C)COC(=O)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1
InChIKey: SFWQJLUQLRSSCF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.41, ALogP 2.96, HBA 4, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): CCOc1ccc2nc(NCCCNS(=O)(=O)c3ccccc3)c(C#N)cc2c1
InChIKey: XHBJLYFYSWDNQK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.5, ALogP 3.29, HBA 6, HBD 2, PSA 104.11, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccco1
InChIKey: DYOHSZKFTCKMFZ-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 325.75, ALogP 4.42, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): O=C(c1cc(-c2ccccc2)[nH]n1)N1CCc2c([nH]c3ccccc23)C1c1ccccn1
InChIKey: MVVGMUQMRRBBIF-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 419.49, ALogP 4.74, HBA 3, HBD 2, PSA 77.67, QED 0.44
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1
InChIKey: RXWNCPJZOCPEPQ-BIWGCHKCSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.52, ALogP -0.79, HBA 11, HBD 4, PSA 160.88, QED 0.33
Compound (SMILES): COc1ccccc1NC(=O)c1ccccc1-c1nc(-c2ccccc2OC)no1
InChIKey: NGYROCTZTVOJIH-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 401.42, ALogP 4.67, HBA 6, HBD 1, PSA 86.48, QED 0.51
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1
InChIKey: JLWVFXZQMVPNFD-CGHJUBPDSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Cherry Pick 1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.48, ALogP 2.46, HBA 5, HBD 2, PSA 114.09, QED 0.71
Compound (SMILES): COc1ccc(-n2nc3cc(C)c(NC(=O)c4cccnc4)cc3n2)cc1
InChIKey: MDPOIDZODHXWHQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.39, ALogP 3.38, HBA 6, HBD 1, PSA 81.93, QED 0.6
Compound (SMILES): CN(CCCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)Cc1ccccc1
InChIKey: UCJRINHGUKFHRQ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 487.65, ALogP 2.73, HBA 7, HBD 1, PSA 95.5, QED 0.47
Compound (SMILES): COc1cc(C(=S)N(C)C)ccc1O
InChIKey: OIILTCUPAYAPHJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 211.29, ALogP 1.64, HBA 3, HBD 1, PSA 32.7, QED 0.75
Compound (SMILES): O=c1oc2ccccc2c(N2CCCCC2)c1CN1CCCCC1
InChIKey: WFMJWUJZNIYRFC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.44, ALogP 3.77, HBA 4, HBD 0, PSA 36.69, QED 0.8
Compound (SMILES): CC(C)OC(S)=NC(=NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: HESYKZWPMFSFJU-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 362.48, ALogP 3.53, HBA 3, HBD 1, PSA 68.09, QED 0.51
Compound (SMILES): Oc1ncc(NCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(O)n1
InChIKey: CQDBJWTZUZDJFL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.81, ALogP 2.19, HBA 8, HBD 3, PSA 97.64, QED 0.68
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCN(S(=O)(=O)CC)CC3)ccc21.O=C(O)C(=O)O
InChIKey: MWHMSIOTEUPFIG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.53, ALogP 3.28, HBA 4, HBD 0, PSA 45.55, QED 0.68
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCNCC1
InChIKey: SJFPWWYCPGONOM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 277.35, ALogP 0.83, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)/C=C\c4ccccc4)c2O)OC(C)(C)C=C3)c1O
InChIKey: DEZFNHCVIZBHBI-KHPPLWFESA-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 516.55, ALogP 5.4, HBA 8, HBD 5, PSA 144.52, QED 0.22
Compound (SMILES): Cc1ccc(N2C(N)=C(C#N)C(c3cccs3)C3=C2CC(C)(C)CC3=O)cc1
InChIKey: ZLJFWDJUEKBVDO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.52, ALogP 5, HBA 5, HBD 1, PSA 70.12, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIKey: DDYZMMHMDBXELV-CSKARUKUSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.5, ALogP 4.79, HBA 6, HBD 3, PSA 87.39, QED 0.25
Compound (SMILES): CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(CCC(=O)O)C2=O
InChIKey: SQTYDIUOKWSDRM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.3, ALogP 1.35, HBA 4, HBD 2, PSA 103.78, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)Cn2c(C)cc3ccccc3c2=O)cc1OC
InChIKey: QPIXNQGFLNEWAK-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 409.44, ALogP 2.08, HBA 6, HBD 2, PSA 98.66, QED 0.62
Compound (SMILES): COCc1cc(CN2CCCC2)c(O)c2ncccc12
InChIKey: XMPOUVCCDJLNPZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.35, ALogP 2.68, HBA 4, HBD 1, PSA 45.59, QED 0.93
Compound (SMILES): CCOC(=O)c1[nH]c(O)nc1CSc1nc(C)cc(C)n1
InChIKey: UOLVNUNEQQAIEF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.36, ALogP 1.99, HBA 7, HBD 2, PSA 100.99, QED 0.49
Compound (SMILES): NC(=O)SCC(=O)Nc1ccc(Cl)cc1
InChIKey: FFIDTKZUDKHDGA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.7, ALogP 2.09, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): CCn1c(SCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)nc2ccccc2c1=O
InChIKey: BWJUGWKVFVQGGW-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. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 471.6, ALogP 2.72, HBA 7, HBD 0, PSA 89.34, QED 0.39
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIKey: DNDRDADKMPXAOF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 480.96, ALogP 3.9, HBA 7, HBD 1, PSA 122.51, QED 0.44
Compound (SMILES): O=C1C2ON(c3ccc(Cl)cc3)C(c3ccco3)C2C(=O)N1c1ccccc1
InChIKey: CWZHOIMVEOWUSX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 394.81, ALogP 3.98, HBA 5, HBD 0, PSA 62.99, QED 0.63
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)sc2nc(-c4cccc(OC)c4)cn23)CC1
InChIKey: QYUGHBKOBZKBTM-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.57, ALogP 4.58, HBA 7, HBD 1, PSA 85.17, QED 0.45
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: YYOIKJDQMGWVTK-LUOAPIJWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.33, ALogP 5.45, HBA 6, HBD 0, PSA 57.23, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cc(O)c2ncccc2c1
InChIKey: BVBQGQLGXJDKLZ-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 190.16, ALogP 1.85, HBA 4, HBD 1, PSA 76.26, QED 0.55
Compound (SMILES): c1ccc2c(Oc3ccc4c(c3)OCO4)nncc2c1
InChIKey: INIRNOAQZOWXJG-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 266.26, ALogP 3.15, HBA 5, HBD 0, PSA 53.47, QED 0.71
Compound (SMILES): C=CCN=C(NC#N)SCc1ccccc1
InChIKey: PTHRMPCTWRCNSD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 231.32, ALogP 2.53, HBA 3, HBD 1, PSA 48.18, QED 0.28
Compound (SMILES): COc1ccc(C(C#N)N2N=C(C)CC2c2ccccc2)cc1OC
InChIKey: VEBXWEIDCNURCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 335.41, ALogP 4.09, HBA 5, HBD 0, PSA 57.85, QED 0.83
Compound (SMILES): CCCN=C(S)Nc1ccc(Nc2ccccc2)cc1
InChIKey: MPADXQRDLMSCFA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.42, ALogP 4.54, HBA 2, HBD 3, PSA 36.42, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccco4)c(Cl)c3n2)cc1
InChIKey: CSJBQHKLXSKMOH-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 450.8, ALogP 4.6, HBA 6, HBD 1, PSA 81.66, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\N)c2ccccc2)c(Cl)c1
InChIKey: IKFKASUJAPXLKY-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 288.73, ALogP 3.13, HBA 3, HBD 1, PSA 64.68, QED 0.41
Compound (SMILES): O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1C1CCCCC1
InChIKey: DSMQPIRLSPLZJU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.45, ALogP 2.4, HBA 5, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): Cc1cc2ccccc2n2c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nnc12
InChIKey: VAJOWDMVRSKNBT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495.63, ALogP 4.1, HBA 7, HBD 1, PSA 96.67, QED 0.4
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: KRCJGMGDULOQEL-CJHNXZANSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.91, ALogP 5.57, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cc1cc(=O)[nH]c(=S)[nH]1
InChIKey: HWGBHCRJGXAGEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 142.18, ALogP 0.74, HBA 2, HBD 2, PSA 48.65, QED 0.52
Compound (SMILES): CC(=O)CC(=O)Nc1ccc2ccccc2c1
InChIKey: SJZXYYGWOBQVKI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 227.26, ALogP 2.76, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): O=C1C([O-])=C([n+]2ccccc2)C(=O)c2ccccc21
InChIKey: GVGUDCCBZUEPTO-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 28490 nM (pChEMBL 4.539999961853027)
Descriptors: MW 251.24, ALogP 0.58, HBA 3, HBD 0, PSA 61.08, QED 0.7
Compound (SMILES): Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: MSZVFDRSZDHPOT-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 313.31, ALogP 2.08, HBA 6, HBD 1, PSA 87.85, QED 0.53
Compound (SMILES): N=C(NOC(=O)CCC1CCCC1)c1ccccc1
InChIKey: JPBPZIJXUXANRK-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 260.34, ALogP 3.03, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccccc1
InChIKey: ALANUUFGKYEMNI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 247.3, ALogP 4.09, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CCOc1cccc(NC(=O)CSc2ncc(-c3ccc(Cl)cc3)[nH]2)c1
InChIKey: NFTJXMNUNJLBPV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.89, ALogP 4.86, HBA 4, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): Cc1cc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)nn1C
InChIKey: YYRIMQHQEDUOIG-HZFUHODCSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 498.57, ALogP 4.24, HBA 4, HBD 2, PSA 76.02, QED 0.34
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)cc2F)nc2c1c(C)nn2CCC#N
InChIKey: IEUZNNODZKNDPK-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.4, ALogP 3.64, HBA 7, HBD 0, PSA 90.03, QED 0.6
Compound (SMILES): O=C(Cc1cc(O)nc(O)n1)NCCN1CCOCC1
InChIKey: GICVUYWOEGQCFG-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 = 1000000 nM (pChEMBL 3)
Descriptors: MW 282.3, ALogP -1.12, HBA 7, HBD 3, PSA 107.81, QED 0.63
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)c3ccccc3C)cc2)cs1
InChIKey: QCKPNFMTTCKECS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.41, ALogP 4.68, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1
InChIKey: SSRPJSVUUOMJAA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.8, ALogP 4.56, HBA 5, HBD 1, PSA 77.25, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCc3ccccc3C2)nc1
InChIKey: MSXPGZRCPQNDED-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9710 nM (pChEMBL 5.013000011444092)
Descriptors: MW 345.47, ALogP 2.67, HBA 4, HBD 0, PSA 53.51, QED 0.84
Compound (SMILES): COc1cc([C@H]2c3cc4c(cc3[C@@H](O)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-HOLAOCEGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): CCOC(=O)CCc1c(C)c2ccc(O)cc2oc1=O
InChIKey: JFRVIXNRVMZXFB-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 276.29, ALogP 2.3, HBA 5, HBD 1, PSA 76.74, QED 0.68
Compound (SMILES): COc1ccc(CN(C(=O)c2ccco2)c2ccc(Br)cc2)cc1OC
InChIKey: MZNNRQRZBGYIET-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.27, ALogP 4.91, HBA 4, HBD 0, PSA 51.91, QED 0.57
Compound (SMILES): O=C(CSc1nnc2ccccn12)c1ccccc1
InChIKey: SJTGXXJHHAEOCA-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.33, ALogP 2.7, HBA 5, HBD 0, PSA 47.26, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)C(=O)NNC(=O)COc2ccc(Cl)cc2)c(OC)c1
InChIKey: AVJQDCYUJOFWAL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.81, ALogP 1.52, HBA 6, HBD 3, PSA 114.99, QED 0.49
Compound (SMILES): Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccc(C(C)C)cc1
InChIKey: GKKPXKNQMPZHPI-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 480.63, ALogP 3.94, HBA 5, HBD 0, PSA 75.51, QED 0.54
Compound (SMILES): CC1CCN(C(=O)CSc2ccc(-c3ccc(F)cc3)nn2)CC1
InChIKey: WPTHXJFCZWEYKV-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 345.44, ALogP 3.63, HBA 4, HBD 0, PSA 46.09, QED 0.79
Compound (SMILES): O=C1NC2(C=Cc3c(ccc4ccccc34)O2)Oc2ccccc21
InChIKey: XGNIWAINDZATCD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.33, ALogP 3.72, HBA 3, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(CN2CCN(CCO)CC2)cc(C(C)(C)C)c1O
InChIKey: WZJHZISTFSEUOM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.53, ALogP 3.1, HBA 4, HBD 2, PSA 46.94, QED 0.88
Compound (SMILES): Cc1nc(C)c(CCNC(=O)c2ccccc2Br)s1
InChIKey: VHATUOXIFDKWLQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.26, ALogP 3.49, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): COc1ccccc1CCn1c(=O)c(-c2ccc(F)cc2)nc2cncnc21
InChIKey: QTTZWGUPWUTEGQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.39, ALogP 3.24, HBA 6, HBD 0, PSA 69.9, QED 0.53
Compound (SMILES): COc1ccc(N2C=C3C(=O)C(C)(OC(=O)CCc4ccccc4)C(=O)C=C3C=C2c2ccc(C#N)cc2)cc1
InChIKey: YBGDXWWJXQCHST-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 530.58, ALogP 5.32, HBA 7, HBD 0, PSA 96.7, QED 0.3
Compound (SMILES): Cc1sc(NC(=O)COc2cccc(-n3cnnn3)c2)c(C#N)c1C
InChIKey: ZJVOUPVCIKTEEW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.4, ALogP 2.23, HBA 8, HBD 1, PSA 105.72, QED 0.75
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3
InChIKey: SPNTTZDTGCCUHU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 394.86, ALogP 4.81, HBA 4, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): C=CCNC1=C(Cl)C(=O)N(c2ccccc2Cl)C1=O
InChIKey: JRKISWFKXRQLLL-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 297.14, ALogP 2.44, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CC(C)c1nc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)cs1
InChIKey: QSXNKTJNWZXWEE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.52, ALogP 4.93, HBA 4, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): c1ccc(OCCSc2nc3ccccc3o2)cc1
InChIKey: KSFYCZWIQDMUQL-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 271.34, ALogP 4, HBA 4, HBD 0, PSA 35.26, QED 0.52
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: QBHIEYQPKQYKRV-LICLKQGHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.96, ALogP 5.89, HBA 2, HBD 1, PSA 46.17, QED 0.54
Compound (SMILES): NC(=O)c1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: XHTORGVPWWMSLE-JXMROGBWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.75, ALogP 3.09, HBA 2, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1.Cl
InChIKey: OPXKTCUYRHXSBK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.19, ALogP 3, HBA 3, HBD 3, PSA 58.28, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(O)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)N=C1C
InChIKey: DUOBESVCIJIVGL-WQRHYEAKSA-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 437.45, ALogP 3.03, HBA 7, HBD 3, PSA 130.23, QED 0.47
Compound (SMILES): CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/N(C)C
InChIKey: AEEVGUCYDLTPHK-JLHYYAGUSA-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 302.33, ALogP 2.54, HBA 5, HBD 0, PSA 79.05, QED 0.48
Compound (SMILES): O=C(NCc1cccnc1)c1sc2cc(Cl)ccc2c1Cl
InChIKey: QRJSGOWRBQNHBU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.23, ALogP 4.53, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CCOc1ccc(-c2csc(N)c2C(=O)OC)cc1
InChIKey: OEDVTWVEOVWCLI-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 277.35, ALogP 3.18, HBA 5, HBD 1, PSA 61.55, QED 0.87
Compound (SMILES): CC(C)c1ccc(NC(=O)C(Cc2ccccc2)n2cccc2)cc1
InChIKey: AOEGTDSJPAVEJZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.45, ALogP 5.03, HBA 2, HBD 1, PSA 34.03, QED 0.67
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1NC(=O)Nc1cccc2ccccc12
InChIKey: MPLDEKGOOJUJBT-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 334.42, ALogP 5.62, HBA 2, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): Cl.Cl.c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: NQWRSILGEXNJIT-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 414.59, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): CCCCN(C)CCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O
InChIKey: BFAQHOKYGODPBW-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 376.53, ALogP 2.63, HBA 6, HBD 1, PSA 53.5, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(COc2ccc3c(c2)CCC3)cc1
InChIKey: WKBNAKSCXDYATR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.45, ALogP 5.02, HBA 3, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): Cc1nc(N2CCCCC2)sc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: RKNJEVXITZKGSR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.84, ALogP 4.23, HBA 6, HBD 0, PSA 76.34, QED 0.46
Compound (SMILES): Cc1ccc(/C=C2\Sc3ccccc3C2=O)s1
InChIKey: GJGVJHSDPXITJE-JYRVWZFOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.37, ALogP 4.39, HBA 3, HBD 0, PSA 17.07, QED 0.71