lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(OCCN2C(=O)C(=O)c3cc(C)ccc32)c1
InChIKey: CPLJIZVFLXNQSM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 295.34, ALogP 2.91, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): Cn1c(=O)c2c(nc(Cl)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: LAYHPSLKEDOXAG-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.63, ALogP 2.44, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccc2c(c1)OCCO2
InChIKey: WHMVWHBVKCZUJO-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 480.55, ALogP 2.95, HBA 10, HBD 2, PSA 110.73, QED 0.49
Compound (SMILES): CN(C)/C=C(/C#N)C(=O)c1cccc(Oc2ccc(C(C)(C)C)cc2)c1
InChIKey: GBFLOXVGCYAQED-ICFOKQHNSA-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 348.45, ALogP 4.93, HBA 4, HBD 0, PSA 53.33, QED 0.44
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: DHZQEHXRYYNGPW-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 340.42, ALogP 4.46, HBA 3, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccccc3)nc2SC)cc1
InChIKey: CCNUFKYNBAVEHI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 912.82 nM (pChEMBL 6.039999961853027)
Descriptors: MW 325.39, ALogP 3.36, HBA 6, HBD 0, PSA 57.01, QED 0.69
Compound (SMILES): CN1C(=O)CC(Nc2cccc3cccc(N)c23)C1=O
InChIKey: ZQNNQOJZZVRSPA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.3, ALogP 1.59, HBA 4, HBD 2, PSA 75.43, QED 0.64
Compound (SMILES): Fc1ccc(C2=CC(c3ccc(Br)o3)n3ncnc3N2)cc1
InChIKey: RNHCXGIJLKDDFD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.17, ALogP 3.83, HBA 5, HBD 1, PSA 55.88, QED 0.75
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCc3nn[nH]n3)ccc12
InChIKey: STBUDKIRLAIWSI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.39, ALogP 3.09, HBA 6, HBD 1, PSA 93.9, QED 0.55
Compound (SMILES): O=C(Nc1nc2c(s1)C(=O)CCC2)c1ccccc1
InChIKey: LISKAHLJJCITTJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 272.33, ALogP 2.91, HBA 4, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): CCCCN(CC)CCNC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: XZMXSVOVYWQUSU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.96, ALogP 4.5, HBA 4, HBD 1, PSA 54.34, QED 0.55
Compound (SMILES): O=C(NCCCc1ccccc1)Nc1cccc(Cl)c1
InChIKey: KGYIPVJVONRXMV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.78, ALogP 4.09, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OC)cc2OC)c1=O
InChIKey: OQLVGYYGZXUMTL-WEVVVXLNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.26, ALogP 3.76, HBA 5, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): O=C(CSCC(=O)N1CCCCC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: QPZYSNFAZACBLS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.62, ALogP 5.16, HBA 5, HBD 1, PSA 62.3, QED 0.54
Compound (SMILES): O=C(C(=O)N1CC=C(c2ccccc2)CC1)c1c[nH]c2ccccc12
InChIKey: DYWPUERMMIWEDG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)
UniProt: Q5NGQ3
Assay: Inhibition of C-terminal His6-tagged Francisella tularensis SCHU S4 FabI expressed in Escherichia coli BL21 (DE3) using CrCoA as substrate assessed as oxidation of NADH to NAD+ by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 330.39, ALogP 3.67, HBA 2, HBD 1, PSA 53.17, QED 0.59
Compound (SMILES): COc1ccc(C(=O)O/N=C(\N)c2ccccn2)c(OC)c1
InChIKey: GNZNPBWUFBDQNO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.3, ALogP 1.58, HBA 6, HBD 1, PSA 96.03, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(C(COCc3ccc(C(F)(F)F)cc3)Cc3ccccc3)CC2)cc1
InChIKey: XIPKHRVCWWRLEP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 560.64, ALogP 5.06, HBA 4, HBD 0, PSA 66.92, QED 0.37
Compound (SMILES): CNCCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIKey: WCVBTQIHZNDTAW-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 255.79, ALogP 3.63, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): O=C(c1ccc2c3c(cccc13)C(=O)N(O)C2=O)N1CCCCC1
InChIKey: LXYZSZDTMDLBGW-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 324.34, ALogP 2.45, HBA 4, HBD 1, PSA 77.92, QED 0.65
Compound (SMILES): Nc1c(C(=O)OC2CCCCC2)c2nc3ccccc3nc2n1CC1CCCO1
InChIKey: UBOGIRLQDCQNPY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.48, ALogP 3.84, HBA 7, HBD 1, PSA 92.26, QED 0.68
Compound (SMILES): O=C(C1CC1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: GRVAHMOZXORQJO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 287.39, ALogP 2.35, HBA 4, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)c1cc(C)n(-c2ccc3c(c2)OCO3)c1C
InChIKey: GQSVKKNMUMIKPK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.49, ALogP 3.5, HBA 9, HBD 1, PSA 91.4, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2cccc(F)c2)o1
InChIKey: JSHYBOMEUUMAJA-HNNXBMFYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.5, ALogP 5.11, HBA 6, HBD 1, PSA 77.25, QED 0.66
Compound (SMILES): CCc1ccc(CCC(=O)Nc2nc(CC(C)=O)ns2)o1
InChIKey: ULMCJPCKXMHGCI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 307.38, ALogP 2.4, HBA 6, HBD 1, PSA 85.09, QED 0.85
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIKey: OZOZNSALZZUQSJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 524.6, ALogP 6.16, HBA 6, HBD 1, PSA 92.78, QED 0.23
Compound (SMILES): CCN(CCCNS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O)c1cccc(C)c1
InChIKey: GJTRBEXKWTUVKV-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2805 nM (pChEMBL 5.550000190734863)
Descriptors: MW 415.56, ALogP 3.1, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CSC1=NSC2=NC(=O)/C(=C\c3c[nH]c4ccccc34)C(=N)N12
InChIKey: ATXGNNSWTMCPQY-ZHFXUQJZSA-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 = 3571 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.42, ALogP 3.11, HBA 5, HBD 2, PSA 84.67, QED 0.62
Compound (SMILES): Cc1cc2nc(-c3ccc(SCc4ccc(C(=O)O)cc4)nc3)[nH]c2cc1C
InChIKey: LUOLJCHANBCQCP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 7966.79 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.48, ALogP 5.23, HBA 4, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(=O)(=O)c1ccccc1
InChIKey: GNNBVAACIWSJLL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.41, ALogP 1.6, HBA 7, HBD 2, PSA 127.87, QED 0.42
Compound (SMILES): CCC(=O)NC(=S)NNC(=O)c1ccc(O)cc1
InChIKey: MIUGSXDNQICPKY-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 8905 nM (pChEMBL 5.050000190734863)
Descriptors: MW 267.31, ALogP 0.44, HBA 4, HBD 4, PSA 90.46, QED 0.46
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccco2)C1
InChIKey: KZQFWFHBKKLHQP-CSKARUKUSA-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 422.51, ALogP 1.83, HBA 7, HBD 1, PSA 108.89, QED 0.72
Compound (SMILES): N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
InChIKey: JOIKWPYTXDOQLL-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 430.47, ALogP 1.48, HBA 8, HBD 2, PSA 114.37, QED 0.47
Compound (SMILES): COc1ccc(N2CSC3=C(C#N)C(c4cc(OC)c(OC)cc4OC)CC(=O)N3C2)c(OC)c1
InChIKey: LNBOQIZILHCAIF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 497.57, ALogP 3.95, HBA 9, HBD 0, PSA 93.49, QED 0.56
Compound (SMILES): Cc1ccc(Oc2cnc3ccccc3n2)cc1
InChIKey: KXUZDNSGPCLHPS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 236.27, ALogP 3.73, HBA 3, HBD 0, PSA 35.01, QED 0.68
Compound (SMILES): Cc1ccn2cc(-c3ccc4c(c3)NC(=O)CO4)nc2c1.Cl
InChIKey: LHJBVQODJBCRIK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 279.3, ALogP 2.64, HBA 4, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C1\SC(=N)N(c2nccs2)C1=O
InChIKey: RXQBEHGNWZBHIF-BPBFFJPSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.43, ALogP 3.99, HBA 5, HBD 2, PSA 72.84, QED 0.69
Compound (SMILES): NC(=O)c1oc2ccccc2c1NC(=O)CCc1ccccc1
InChIKey: QPQMSKWAXKYODM-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 308.34, ALogP 3.1, HBA 3, HBD 2, PSA 85.33, QED 0.76
Compound (SMILES): O=C(NCC1CCCO1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: UCXSQRYCERRUHA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 26405.1 nM (pChEMBL 4.579999923706055)
Descriptors: MW 322.36, ALogP 3.4, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21
InChIKey: RIUIABXROFOCBS-UGCAPWQASA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.49, ALogP 2.68, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccc(Cl)cc1
InChIKey: QIKYAJPWGQFDHC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.78, ALogP 4.1, HBA 5, HBD 1, PSA 88.89, QED 0.32
Compound (SMILES): CCc1ccccc1N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1
InChIKey: RYTCOJAGKUISTJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 390.51, ALogP 2.78, HBA 5, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): CC/C(NCCc1c[nH]c2ccccc12)=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O
InChIKey: FESJLOFDHNAXCO-XUTLUUPISA-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 416.48, ALogP 3.56, HBA 4, HBD 3, PSA 94.3, QED 0.42
Compound (SMILES): Cc1cccc2sc(NC(=O)CN(C)S(=O)(=O)c3cccs3)nc12
InChIKey: OHLVECCCMAOXAY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 381.5, ALogP 2.93, HBA 6, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): CC(Nc1nc(N2CCN(S(C)(=O)=O)CC2)nc2ccccc12)c1ccccc1
InChIKey: JFXSYJJCDCLNHT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.53, ALogP 2.88, HBA 6, HBD 1, PSA 78.43, QED 0.7
Compound (SMILES): Nc1ccccc1C(=O)OC1CSC1
InChIKey: POPSGZNVORLEIA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 209.27, ALogP 1.54, HBA 4, HBD 1, PSA 52.32, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)C(Cl)(Cl)Cl
InChIKey: DXWLHYHAGCVSIA-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 329.61, ALogP 4.74, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1cc(C)nc(N=C(NCc2ccc3c(c2)OCO3)NC(=O)Nc2ccccc2)n1
InChIKey: YGCYDRPZSUFGPZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.46, ALogP 3.42, HBA 6, HBD 3, PSA 109.76, QED 0.44
Compound (SMILES): CCN1CCc2c(C#N)c(NCc3ccccc3)nc(N(CC)CC)c2C1
InChIKey: WXIAPDQHCQQEEP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.51, ALogP 3.79, HBA 5, HBD 1, PSA 55.19, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)N=c1nc(S)ss1
InChIKey: RUJUORNLIBPCLD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 234.37, ALogP 1.97, HBA 5, HBD 1, PSA 42.32, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: IROFVXNXPDWNEU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 216.24, ALogP 2.95, HBA 2, HBD 1, PSA 58.93, QED 0.59
Compound (SMILES): COc1ccc2nc(NN=C3C(=O)CC(C)(C)CC3=O)sc2c1
InChIKey: MKCYHSVKMQYFQY-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 331.4, ALogP 3.03, HBA 7, HBD 1, PSA 80.65, QED 0.87
Compound (SMILES): Cc1cc[n+](-c2[n-]c(=O)sc2C=NNC(=O)c2ccccc2)cc1
InChIKey: CYSVMSAQXWILNU-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 338.39, ALogP 1.41, HBA 4, HBD 1, PSA 76.51, QED 0.44
Compound (SMILES): CSCc1c(C(=O)NC2CCCc3ccccc32)oc2ccccc12
InChIKey: NUVIZYPXDXAEDS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.47, ALogP 5.1, HBA 3, HBD 1, PSA 42.24, QED 0.71
Compound (SMILES): COc1ccc([C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)cc1Cl
InChIKey: ARXXYJZQWYQNOY-VPPRVIDZSA-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 381.9, ALogP 5.26, HBA 2, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCN2CCN(Cc3ccccc3)CC2)o1
InChIKey: LYPDUBMUYAUETB-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 481.62, ALogP 3.11, HBA 6, HBD 1, PSA 82.86, QED 0.51
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cccc(COc2ccccc2Cl)c1
InChIKey: FKWLZMUXZBBGAF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.84, ALogP 4.96, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)N3CCc4ccccc43)ccc12
InChIKey: YRRZKJPJGOXLKP-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 363.41, ALogP 3.71, HBA 4, HBD 0, PSA 59.75, QED 0.65
Compound (SMILES): CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(F)cc1
InChIKey: OCSKZRQMCMLXBP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 381.43, ALogP 0.98, HBA 5, HBD 2, PSA 87.74, QED 0.6
Compound (SMILES): COc1ccc(C(=O)c2sc3nc(C)cc(-c4cccs4)c3c2N)cc1
InChIKey: DDVLIYLYUVDHFN-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 = 16935 nM (pChEMBL 4.769999980926514)
Descriptors: MW 380.49, ALogP 5.16, HBA 6, HBD 1, PSA 65.21, QED 0.5
Compound (SMILES): CCOC(=O)C1CCN(C(c2ccccn2)c2c(C)[nH]c3ccccc23)CC1
InChIKey: OUWJOVWLFBHTDR-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 377.49, ALogP 4.24, HBA 4, HBD 1, PSA 58.22, QED 0.68
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nnc(-c2ccco2)o1
InChIKey: IPXOJGQVTVARFY-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 319.7, ALogP 3, HBA 6, HBD 1, PSA 90.39, QED 0.78
Compound (SMILES): CN(C)CC1CSCCC1(O)c1cccc(Cl)c1.Cl
InChIKey: IIDKXKJUBFEXMB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.84, ALogP 2.84, HBA 3, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)c(C)c1
InChIKey: NZAPQTVNUDGFHX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.58, ALogP 4.94, HBA 5, HBD 1, PSA 75.19, QED 0.61
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)c1
InChIKey: LDHBKHWXHHYRKV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  2884 nM (pChEMBL 5.539999961853027)
Descriptors: MW 379.45, ALogP 3.23, HBA 6, HBD 2, PSA 96.87, QED 0.64
Compound (SMILES): CCCOc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: UCGHCIACZNTFAW-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 270.29, ALogP 3.79, HBA 5, HBD 0, PSA 61.29, QED 0.71
Compound (SMILES): CCN(CC)c1ccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: UIKDDODRJJDDNG-WQRHYEAKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.39, ALogP 3.69, HBA 4, HBD 1, PSA 74.68, QED 0.66
Compound (SMILES): c1ccc2c(C3=NN=C(NC4CC4)SC3)c[nH]c2c1
InChIKey: NCXZQRZRYZFANR-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 270.36, ALogP 2.73, HBA 4, HBD 2, PSA 52.54, QED 0.88
Compound (SMILES): CCn1c(O)nc(CS(=O)(=O)c2ccccc2)c1C
InChIKey: JNXYPFNPFQXNEZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 280.35, ALogP 1.89, HBA 5, HBD 1, PSA 72.19, QED 0.93
Compound (SMILES): CC(=O)Nc1ccc(CN2CCCC(C(=O)c3cccc(C(F)(F)F)c3)C2)cc1
InChIKey: VDOVRAAWZVZWPS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 39352 nM (pChEMBL 4.409999847412109)
Descriptors: MW 404.43, ALogP 4.76, HBA 3, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): O=C(CSc1nc(O)c2c(C(F)(F)F)cc(-c3cccs3)nc2n1)C(F)(F)F
InChIKey: VGSSUGVTWKIAMW-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 439.36, ALogP 4.7, HBA 7, HBD 1, PSA 75.97, QED 0.36
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CC=C(c2ccccc2)CC1
InChIKey: FPSXQJFJTUIPLT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.6, ALogP 3.41, HBA 6, HBD 0, PSA 83.47, QED 0.59
Compound (SMILES): COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1OC(=O)c1ccco1
InChIKey: PVELTAHFISDMMS-PTNGSMBKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.38, ALogP 4.45, HBA 6, HBD 1, PSA 101.14, QED 0.31
Compound (SMILES): Cc1cc(NCCOCCO)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: GBWMDPHRFOWTEA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.82, ALogP 2.78, HBA 6, HBD 2, PSA 71.68, QED 0.64
Compound (SMILES): c1ccc(-c2cn3c(n2)-c2ccccc2C3)cc1
InChIKey: XZBCXIRMEPRESJ-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 232.29, ALogP 3.58, HBA 2, HBD 0, PSA 17.82, QED 0.49
Compound (SMILES): CCN1CCc2c(sc(N)c2C#N)C1
InChIKey: XTYAYGWNMNCCLD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 207.3, ALogP 1.58, HBA 4, HBD 1, PSA 53.05, QED 0.76
Compound (SMILES): CN1C(=O)C(N=Nc2ccccc2C(=O)O)N(C)C1=S
InChIKey: UIBCKVKPIRZEOF-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 292.32, ALogP 1.48, HBA 5, HBD 1, PSA 85.57, QED 0.67
Compound (SMILES): Cc1n[nH]c2c1C1(CCN(C(=O)OCc3ccccc3)CC1)C(C#N)=C(N)O2
InChIKey: ZNWMJJGJIRAOLM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.42, ALogP 2.47, HBA 6, HBD 2, PSA 117.26, QED 0.83
Compound (SMILES): CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1[N+](=O)[O-]
InChIKey: KBZRUZABTONGOW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 491.31, ALogP 2.4, HBA 8, HBD 3, PSA 156.74, QED 0.27
Compound (SMILES): COc1ccc(C2OC(=O)c3ccccc3S2)cc1
InChIKey: LDNYSHVCLQQWTK-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 272.33, ALogP 3.66, HBA 4, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): O=C1C2C3CCC(C3)C2C(=O)N1CNc1ccccc1
InChIKey: CLBRVBIGAKXHMV-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 270.33, ALogP 2.09, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): COc1cc(/C=C/c2cc(OC(C)=O)c3ccccc3n2)c(OC(C)=O)c([N+](=O)[O-])c1
InChIKey: ULCXTEUAQBVMFX-CMDGGOBGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.39, ALogP 4.17, HBA 8, HBD 0, PSA 117.86, QED 0.25
Compound (SMILES): CCOc1cc(C2CC(=O)N3CN(C4CCCCC4)CSC3=C2C#N)ccc1O
InChIKey: UOQNJWXKOMHPLA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.54, ALogP 4.14, HBA 6, HBD 1, PSA 76.8, QED 0.8
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2
InChIKey: LMZSORZMVSDHRV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.46, ALogP 2.23, HBA 9, HBD 1, PSA 131.68, QED 0.36
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: YXMJNHXQXMDJRK-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 453.59, ALogP 4.42, HBA 5, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): CCn1c(=O)c([N+](=O)[O-])c(NCc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: VPWMNZGJEYIAFL-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54697 nM (pChEMBL 4.26200008392334)
Descriptors: MW 367.36, ALogP 3.27, HBA 7, HBD 1, PSA 95.63, QED 0.55
Compound (SMILES): COC(=O)c1ccc(CSc2nnc3sc4ccccc4n23)o1
InChIKey: YDIXHNBNSMUNLY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.41, ALogP 3.62, HBA 8, HBD 0, PSA 69.63, QED 0.42
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: GJGMJRRUVUZYCV-ZROIWOOFSA-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 = 19040 nM (pChEMBL 4.71999979019165)
Descriptors: MW 434.52, ALogP 3.38, HBA 7, HBD 3, PSA 106.94, QED 0.47