lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc2c3n(nc2c1)-c1ccccc1CO3)N1CCOCC1
InChIKey: QIOGLIJYNJFTAZ-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 = 12589 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.36, ALogP 2.39, HBA 5, HBD 0, PSA 56.59, QED 0.69
Compound (SMILES): CN(Cc1ccco1)c1cc(-c2cccc(C#N)c2)ncn1
InChIKey: HXRYBEIWEUJRFW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.33, ALogP 3.24, HBA 5, HBD 0, PSA 65.95, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)NN)oc3n2)cc1
InChIKey: YYLIKJRUDUVNBZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.36, ALogP 3.25, HBA 6, HBD 3, PSA 120.31, QED 0.3
Compound (SMILES): O=C(Nc1nc(-c2nc3ccccc3s2)cs1)c1ccco1
InChIKey: FISZZIYIDXQPIF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.39, ALogP 4.27, HBA 6, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): CCCC(=O)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIKey: IYDMCAIHPVAOCX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.41, ALogP 4.27, HBA 6, HBD 0, PSA 60.92, QED 0.63
Compound (SMILES): CCN(CC)CCCC(C)n1c(-c2ccccc2)nc2c(NCc3ccccc3)nc(C)nc21
InChIKey: FEDXJSOMVFWDKZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.64, ALogP 6.1, HBA 6, HBD 1, PSA 58.87, QED 0.3
Compound (SMILES): CC(=O)CC1(C)OC(N)=C(C#N)C1(C#N)C#N
InChIKey: BZYUZQMPIVNRAG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 230.23, ALogP 0.48, HBA 6, HBD 1, PSA 123.69, QED 0.74
Compound (SMILES): Cc1c(C(=O)OCC(=O)NCCN2C(=O)CSC2=O)oc2c1ccc1ccccc12
InChIKey: OPKQYOFSHKVQFK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 6776 nM (pChEMBL 5.170000076293945)
Descriptors: MW 426.45, ALogP 2.86, HBA 7, HBD 1, PSA 105.92, QED 0.6
Compound (SMILES): COCCn1c(=O)c(-c2ccc(F)c(F)c2)nc2cncnc21
InChIKey: HODHKPFRNOKKDO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.28, ALogP 1.78, HBA 6, HBD 0, PSA 69.9, QED 0.73
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)c1cccs1
InChIKey: WHBJPAFZZBHBBI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.93, ALogP 5.28, HBA 7, HBD 0, PSA 60.92, QED 0.3
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(N)cc3)o2)cc1
InChIKey: DDDUQQYRWNLBCN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.29, ALogP 2.99, HBA 5, HBD 1, PSA 74.17, QED 0.74
Compound (SMILES): O=C1S/C(=C\C=C\c2ccco2)C(=O)N1c1ccc(O)cc1
InChIKey: JSKXFVGQQSRPDX-NQDFZQDQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.33, ALogP 3.78, HBA 5, HBD 1, PSA 70.75, QED 0.87
Compound (SMILES): Cc1cc(N2CCOCC2)nc(SCC(=O)c2ccc(Cl)cc2)n1
InChIKey: XFHAZCOVFGGWCJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.87, ALogP 3.25, HBA 6, HBD 0, PSA 55.32, QED 0.46
Compound (SMILES): CCC(C)(C)C1CCc2c(sc(NC(=O)c3ccoc3C)c2C(N)=O)C1
InChIKey: HFVVPLHCJKTSKS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.51, ALogP 4.54, HBA 4, HBD 2, PSA 85.33, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCc3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1
InChIKey: QGZUAASEAKAKKV-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  17500 nM (pChEMBL 4.756999969482422)
Descriptors: MW 462.49, ALogP 3.99, HBA 8, HBD 1, PSA 116.36, QED 0.19
Compound (SMILES): O=S(=O)(c1ccc2nc(O)c(O)nc2c1)N1CCN(Cc2ccccc2)CC1
InChIKey: GEGWPQITPIJSMI-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 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 400.46, ALogP 1.55, HBA 7, HBD 2, PSA 106.86, QED 0.68
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccc(SC)cc3)nc2SCC(=O)Nc2nccs2)cc1
InChIKey: DOMCPMYAFKEXJB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.63, ALogP 5.66, HBA 7, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CVTQYKKWQJBSSM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 497.4, ALogP 4.1, HBA 6, HBD 0, PSA 96.61, QED 0.47
Compound (SMILES): C=CCn1c(S)nnc1-c1sc2nc(C)cc(C)c2c1N
InChIKey: UTLYEIWEPBPKJE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 317.44, ALogP 3.23, HBA 7, HBD 2, PSA 69.62, QED 0.57
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)n1
InChIKey: JSAIRHVHSYQFOW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.39, ALogP 3.9, HBA 7, HBD 1, PSA 74.09, QED 0.6
Compound (SMILES): CCCCCCc1cc2cc(C(=O)Nc3ccccc3)c(=O)oc2cc1O
InChIKey: AQDYDAMQHUEUAG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.43, ALogP 4.87, HBA 4, HBD 2, PSA 79.54, QED 0.46
Compound (SMILES): COc1cc2c(C)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C
InChIKey: RBCAXOSUUINIHP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.45, ALogP 4.33, HBA 5, HBD 0, PSA 40.16, QED 0.64
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: NICKPKJTMSTIRI-CHHVJCJISA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 417.36, ALogP 3.63, HBA 9, HBD 1, PSA 150.91, QED 0.42
Compound (SMILES): CC1(C)Cc2ccccc2-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n21
InChIKey: HWMDZNYGSYCFAI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 433.58, ALogP 3.68, HBA 6, HBD 0, PSA 54.26, QED 0.59
Compound (SMILES): CCCCOc1ccc(-c2cnc3ccccc3n2)cc1
InChIKey: HARAEXGVKPJNPO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.36, ALogP 4.48, HBA 3, HBD 0, PSA 35.01, QED 0.65
Compound (SMILES): O=C(Nc1ccncc1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIKey: OOTAAKCXVVNNBK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.39, ALogP 3.26, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): Cn1c(=O)c(-c2ccccc2)nc2cnc(N3CCOCC3)nc21
InChIKey: YEXAGKFOYLQTKP-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 323.36, ALogP 1.23, HBA 7, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: HDMKUPXHGNTSEK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify antagonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: IC50 = 763.48 nM (pChEMBL 6.119999885559082)
Descriptors: MW 429.54, ALogP 3.85, HBA 4, HBD 2, PSA 95.58, QED 0.67
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(C)n4nc(C(F)(F)F)cc4C)C3SC2)s1
InChIKey: PQWDWFMGUGKHFZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 548.59, ALogP 2.46, HBA 10, HBD 2, PSA 130.31, QED 0.4
Compound (SMILES): CCOc1cc(/C=C2/NC(=S)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: SWUMELJEILBEEI-OQLLNIDSSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 399.43, ALogP 2.92, HBA 6, HBD 2, PSA 102.73, QED 0.32
Compound (SMILES): Cc1ccc(O)c(C2=NOC(O)(C(F)(F)C(F)F)C2)c1
InChIKey: DJNUOPNMJSYQLW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.22, ALogP 2.41, HBA 4, HBD 2, PSA 62.05, QED 0.84
Compound (SMILES): CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)C1N=Nc1ccccc1O
InChIKey: MMXLXKHLGDUTHT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.46, ALogP 4.7, HBA 7, HBD 1, PSA 90.51, QED 0.65
Compound (SMILES): COC(=O)C(O)(c1ccc(NC(=S)NC(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: WXEHSRBDWDFISD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.39, ALogP 2.74, HBA 5, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): CCCn1c(=O)c2sccc2n2c(CCCC(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)nnc12
InChIKey: FZZKZZVFPWRVHN-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 522.03, ALogP 5.92, HBA 8, HBD 1, PSA 90.52, QED 0.26
Compound (SMILES): COc1ccc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(CCC#N)c2=O)cc1
InChIKey: LWXSSQXKOLILKB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.86, ALogP 4.22, HBA 8, HBD 0, PSA 102.92, QED 0.45
Compound (SMILES): Sc1nc2cc(Cl)c3cccnc3c2o1
InChIKey: XKQUVVJRNSAZOZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 236.68, ALogP 3.32, HBA 4, HBD 1, PSA 38.92, QED 0.61
Compound (SMILES): CN(C)c1ccc(/C=C(\C#N)C(=O)NCc2ccco2)cc1
InChIKey: NWOAAYNBCRAOMF-GXDHUFHOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.34, ALogP 2.57, HBA 4, HBD 1, PSA 69.27, QED 0.68
Compound (SMILES): COc1cc(-c2nc(-c3ccc4c(c3)-c3ccccc3S4(=O)=O)c(-c3ccccc3)[nH]2)cc(OC)c1O
InChIKey: KZORXZDASHXLJR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 510.57, ALogP 5.95, HBA 6, HBD 2, PSA 101.51, QED 0.3
Compound (SMILES): CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccccc1
InChIKey: WZBQQXQHQKQUOW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.41, ALogP 3.55, HBA 5, HBD 0, PSA 68.46, QED 0.65
Compound (SMILES): CCCn1c(NC(=O)c2cccc(C)c2C)nc2ccccc21
InChIKey: WCERJOZSLBOGKY-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 307.4, ALogP 4.32, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): O=C(NNc1ccccc1[N+](=O)[O-])Nc1ccc(Cl)c(Cl)c1
InChIKey: COWVNMOMQWZPDD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.15, ALogP 4.05, HBA 4, HBD 3, PSA 96.3, QED 0.58
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cc2ccccc2[nH]1
InChIKey: JZALJKMCUUXBKR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 271.3, ALogP 1.08, HBA 3, HBD 3, PSA 73.99, QED 0.41
Compound (SMILES): CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1
InChIKey: PHRBMNCELVGVCC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.45, ALogP 3.71, HBA 7, HBD 0, PSA 74.83, QED 0.41
Compound (SMILES): CCOC(=O)Cn1c2ccc(OC)cc2c2nc3ccccc3nc21
InChIKey: RLTLXQYERPJJEF-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 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 335.36, ALogP 3.31, HBA 6, HBD 0, PSA 66.24, QED 0.54
Compound (SMILES): CCCSc1nnc(Sc2nnnn2-c2ccccc2)s1
InChIKey: WHUUOISPINJTGK-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 336.47, ALogP 3.17, HBA 9, HBD 0, PSA 69.38, QED 0.64
Compound (SMILES): CCSC(=S)c1c(C)nn(-c2ccccc2)c1O
InChIKey: HZPMNLCFIZYGSJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.4, ALogP 3.31, HBA 5, HBD 1, PSA 38.05, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc(N2N=C(c3ccco3)CC2c2ccccc2)cc1
InChIKey: ZYVHICVEXRPVAG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.35, ALogP 4.54, HBA 5, HBD 0, PSA 71.88, QED 0.52
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2ccccc2o1
InChIKey: HQDACEOPSZGKNE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.38, ALogP 4.33, HBA 5, HBD 0, PSA 52.33, QED 0.52
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N4CCNCC4)nc32)cc1
InChIKey: FKMZOKSEMHZISC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.45, ALogP 2.54, HBA 8, HBD 1, PSA 85.17, QED 0.51
Compound (SMILES): O=C1N=C(Nc2cccc(Cl)c2)SC1Cc1cccc(Cl)c1Cl
InChIKey: DPKDYPIAZMULJG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.7, ALogP 5.3, HBA 3, HBD 1, PSA 41.46, QED 0.78
Compound (SMILES): CCCOc1ccc(C(=O)NC(=S)NNC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: KOPBROFJXFNMAV-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 438.51, ALogP 3.39, HBA 6, HBD 3, PSA 105.49, QED 0.4
Compound (SMILES): CC(c1ccc(F)cc1)n1c(S)nnc1-c1cccs1
InChIKey: BONCYRDOUOIJMP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 305.4, ALogP 4.04, HBA 5, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIKey: YUJGJQATOVTUQL-JXAWBTAJSA-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 363.42, ALogP 3.1, HBA 5, HBD 0, PSA 62.21, QED 0.6
Compound (SMILES): COc1ccc(Nc2nc(-c3cccs3)cs2)c(OC)c1
InChIKey: UNEUKGGZQYVAPI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 318.42, ALogP 4.63, HBA 6, HBD 1, PSA 43.38, QED 0.74
Compound (SMILES): Cl.c1cc2c(cc1C1CCCCC1)c1c3n2CCCNC3CCC1
InChIKey: SUPXPJVDXGFTPC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.47, ALogP 5.06, HBA 2, HBD 1, PSA 16.96, QED 0.78
Compound (SMILES): Cc1c(Cl)cccc1NCC(=O)Nc1ccc(Cl)cc1F
InChIKey: ZEVKVTLVSSXWPH-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 327.19, ALogP 4.49, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1)/C(=C/c1ccccc1)c1ccccc1
InChIKey: LRWGRVABKCHCSI-CAPFRKAQSA-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 299.37, ALogP 4.87, HBA 1, HBD 1, PSA 29.1, QED 0.54
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(SCCN)C2=O)cc1.Cl
InChIKey: VPWCKEDQOHIJSU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.4, ALogP 1.8, HBA 5, HBD 1, PSA 72.63, QED 0.78
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)NCCCN3CCN(CC)CC3)c3ccccc3n2)cc1
InChIKey: UGPIPLKAPNQGSE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.6, ALogP 4.06, HBA 5, HBD 1, PSA 57.7, QED 0.5
Compound (SMILES): CN(C(=O)c1ccccn1)c1nnc(-c2ccccn2)s1
InChIKey: HMKHZGUHTHDXBK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.34, ALogP 2.27, HBA 6, HBD 0, PSA 71.87, QED 0.74
Compound (SMILES): O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(COc2ccc(Br)cc2)cc1
InChIKey: UAWSIVZHCJZCCR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 480.34, ALogP 5.66, HBA 4, HBD 1, PSA 56.15, QED 0.37
Compound (SMILES): CSc1nsc(SC)c1NC(=O)OCc1ccccc1
InChIKey: DNDUNJUXKZOONJ-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 326.47, ALogP 4.34, HBA 6, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)N3CCc4ccccc4C3)o2)cc1
InChIKey: ONXGEFFRRBGZFL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 381.46, ALogP 3.42, HBA 6, HBD 0, PSA 68.46, QED 0.63
Compound (SMILES): CC(C)(C)n1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2
InChIKey: WLZCPFLNFVKKDY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.89, ALogP 4.06, HBA 5, HBD 1, PSA 56.15, QED 0.89
Compound (SMILES): CCC(=O)Nc1ccc2oc(-c3ccccc3Br)nc2c1
InChIKey: VHPMXIAITVEOMD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.2, ALogP 4.61, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): CCCCCCCCCCOC(=O)C[n+]1c(COc2cccc(C)c2)n(C)c2ccccc21.[Cl-]
InChIKey: BAXOHKAJCQANSC-UHFFFAOYSA-M
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2833 nM (pChEMBL 5.550000190734863)
Descriptors: MW 451.63, ALogP 6.04, HBA 4, HBD 0, PSA 44.34, QED 0.17
Compound (SMILES): Nc1nc2ccc([N+](=O)[O-])c(N)c2s1
InChIKey: CVWJPFUAJJVCRP-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 210.22, ALogP 1.37, HBA 6, HBD 2, PSA 108.07, QED 0.42
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C2=NN(C(C)=O)C(c3cccs3)C2)cc1
InChIKey: QZHDSMUKIQMHDI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.49, ALogP 3.21, HBA 5, HBD 1, PSA 78.84, QED 0.87
Compound (SMILES): Cc1ccc(C(c2cc(Cl)c3cccnc3c2O)N2CCN(C)CC2)cc1
InChIKey: SMBVLTDYPBOIRN-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1845 nM (pChEMBL 5.730000019073486)
Descriptors: MW 381.91, ALogP 4.24, HBA 4, HBD 1, PSA 39.6, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cnccn1
InChIKey: XGGQXNMQEPPXQY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.28, ALogP 2.22, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): c1ccc(-c2csc3ncnc(N4CCc5ccccc5C4)c23)cc1
InChIKey: YISSDERVCVSJHT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase (unknown origin) by Z'-LYTE kinase assay
Measurement: IC50 = 5.559 nM (pChEMBL 8.260000228881836)
Descriptors: MW 343.45, ALogP 4.92, HBA 4, HBD 0, PSA 29.02, QED 0.52
Compound (SMILES): O=S(=O)(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc(-c2ccccc2)cc1
InChIKey: FNOHOTFKHHKGGA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.5, ALogP 4.86, HBA 5, HBD 1, PSA 76.36, QED 0.44
Compound (SMILES): CC(CNc1ccc([N+](=O)[O-])c2cccnc12)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: ADWIPVJBIDKVKS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 480.36, ALogP 4.89, HBA 9, HBD 2, PSA 166.37, QED 0.34
Compound (SMILES): CC(C)N(c1ccccc1)c1ccc(NC(=O)CCl)cc1
InChIKey: JTAXNZDNUBCRFI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.81, ALogP 4.41, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)Cn2nnc(-c3ccccc3Cl)n2)c1C
InChIKey: YRXCYSPLNWKIAX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.83, ALogP 3, HBA 7, HBD 1, PSA 102.76, QED 0.51
Compound (SMILES): COc1ccc(-c2c(C)sc(NC(=O)c3ccnn3C)c2C#N)cc1
InChIKey: QPSQPHLXEVIHPZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 352.42, ALogP 3.59, HBA 6, HBD 1, PSA 79.94, QED 0.78
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2cccnc2)c(C)c1
InChIKey: UNEUPUXKCHOEPP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.51, ALogP 3.95, HBA 7, HBD 1, PSA 85.84, QED 0.46
Compound (SMILES): COc1ccc(CCNC(=O)Cc2ccc(OCc3ccccc3)c(OC)c2[N+](=O)[O-])cc1OCc1ccccc1
InChIKey: WQYVBJJRTIHPBH-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 556.62, ALogP 5.67, HBA 7, HBD 1, PSA 109.16, QED 0.16
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc2c(c(C)c1C#N)CCC2
InChIKey: PUJPOIHBALWYLW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.4, ALogP 2.36, HBA 6, HBD 0, PSA 80.05, QED 0.45
Compound (SMILES): O=S(=O)(CC(CN1CCCCC1)N1CCCCC1)c1ccc2ccccc2c1
InChIKey: GJUQNXFCNZTWKL-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12531 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.59, ALogP 3.95, HBA 4, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1
InChIKey: UTUVUYQDUYSUPW-JLHYYAGUSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.42, ALogP 3.58, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2Cl)s1)C1COc2ccccc2O1
InChIKey: HDIWPUGGDFSBEL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.92, ALogP 4.26, HBA 7, HBD 1, PSA 73.34, QED 0.49
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=c3\sc4nc5ccccc5n4c3=O)o2)cc1
InChIKey: PBRCPUKRPJYRTF-WQRHYEAKSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 388.4, ALogP 3.42, HBA 6, HBD 1, PSA 84.81, QED 0.51
Compound (SMILES): O=C1S/C(=C\c2ccc(N3CCOCC3)o2)C(=O)N1Cc1ccc(F)cc1
InChIKey: WTIBRRQFRBSGKK-WJDWOHSUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.42, ALogP 3.49, HBA 6, HBD 0, PSA 62.99, QED 0.75
Compound (SMILES): Cc1ccccc1N1C(=O)C(Cl)=C(N2CCCCCC2)C1=O
InChIKey: RPUTUZDJJXOQOU-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 318.8, ALogP 3.19, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1N1CCCCC1)c1cccs1
InChIKey: ORGNRSIXAIRUBX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.9, ALogP 4.19, HBA 4, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): COc1ccccc1N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)C)CC1
InChIKey: WPYCEJIKZSSNAZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.52, ALogP 3.52, HBA 8, HBD 0, PSA 91.58, QED 0.53
Compound (SMILES): COCCCNC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12
InChIKey: PZAYPBHJYDCTHM-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 > 5473 nM (pChEMBL 5.26200008392334)
Descriptors: MW 454.51, ALogP 1.57, HBA 8, HBD 3, PSA 155.22, QED 0.36
Compound (SMILES): NC(=O)c1sc2nc(-c3ccccc3)c3c(c2c1N)CCCC3
InChIKey: YJJUECNDXYHTHL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.42, ALogP 3.52, HBA 4, HBD 2, PSA 82, QED 0.76
Compound (SMILES): O=C(Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1
InChIKey: JEJGEGYUJTXFRK-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 281.27, ALogP 2.9, HBA 4, HBD 1, PSA 88.89, QED 0.45
Compound (SMILES): Cc1nc2cc(NC(=O)Nc3ccccc3Cl)ccc2n1C
InChIKey: QRIRPAXHFBBVHN-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 314.78, ALogP 4.18, HBA 3, HBD 2, PSA 58.95, QED 0.75
Compound (SMILES): Oc1cc(O)nc(SCc2ccccc2)n1
InChIKey: QAISFVUWGZBCDK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 234.28, ALogP 2.18, HBA 5, HBD 2, PSA 66.24, QED 0.63