lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21
InChIKey: MIVAXJSUSNRZRW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 491.57, ALogP 3.29, HBA 6, HBD 1, PSA 101.62, QED 0.45
Compound (SMILES): CCn1c(N)c(C(=O)NC)sc1=S
InChIKey: DTMHHRFGFHOOKN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 217.32, ALogP 1.24, HBA 5, HBD 2, PSA 60.05, QED 0.73
Compound (SMILES): O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)c1ccc2ccccc2c1
InChIKey: VKXOWKKVNIPTJX-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 427.49, ALogP 4.5, HBA 8, HBD 0, PSA 86.7, QED 0.28
Compound (SMILES): COc1ccc(CCn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1
InChIKey: ZWXJZWTZCZMZTE-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 441.49, ALogP 3.94, HBA 7, HBD 2, PSA 108.2, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(-c3cc(F)ccc3O)[nH]n2)cc1OC
InChIKey: ZSHCFIVVHFVOHS-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 314.32, ALogP 3.61, HBA 4, HBD 2, PSA 67.37, QED 0.77
Compound (SMILES): Br.Cc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1Cl
InChIKey: AGYPLIJCKLFTSK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.99, ALogP 4.54, HBA 6, HBD 1, PSA 71.53, QED 0.62
Compound (SMILES): CNC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: PCOMOZFNQLODPV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 310.31, ALogP 2.4, HBA 5, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): CCCCc1ccc(Nc2nc(O)cc(CCC)n2)cc1
InChIKey: RCSIVKKBQQABIF-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 285.39, ALogP 4.22, HBA 4, HBD 2, PSA 58.04, QED 0.8
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1nnc(-c2ccco2)o1
InChIKey: MJKRNDOUORKWTH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.35, ALogP 3.38, HBA 7, HBD 1, PSA 98.98, QED 0.61
Compound (SMILES): COc1cccc2[nH]c3c(N4CCCC(C)C4)ncnc3c12
InChIKey: AIJBVQPEQXKJFG-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 296.37, ALogP 3.36, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): O=C(CSc1cccc[n+]1[O-])c1cc2ccccc2o1
InChIKey: FOPPHMLDLNRHIQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.32, ALogP 3.04, HBA 4, HBD 0, PSA 57.15, QED 0.32
Compound (SMILES): COc1cc2nc(/C=C/c3cc(OC)c(OC)c(OC)c3)sc2cc1SC
InChIKey: NFXBBTJXUDJPMM-VOTSOKGWSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.53, ALogP 5.22, HBA 7, HBD 0, PSA 49.81, QED 0.5
Compound (SMILES): Oc1ccc(Br)cc1-c1cc(-c2ccco2)[nH]n1
InChIKey: ZICFMECLGKYUTO-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 305.13, ALogP 3.8, HBA 3, HBD 2, PSA 62.05, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)NCc3ccco3)n2)cc1
InChIKey: NAUKWDVSWAFCSE-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 432.44, ALogP 2.51, HBA 8, HBD 2, PSA 124.17, QED 0.44
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(SCc2ccccc2)o1
InChIKey: JUBSBNHJSGDWLF-WQLSENKSSA-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 333.46, ALogP 4.06, HBA 5, HBD 1, PSA 42.24, QED 0.52
Compound (SMILES): O=C1Nc2ccc(Br)cc2C12NNc1ccccc1O2
InChIKey: LPLIRDQZBOMOQI-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1620]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.16, ALogP 2.56, HBA 4, HBD 3, PSA 62.39, QED 0.69
Compound (SMILES): CC1CCCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3(=O)=O)C1
InChIKey: MUFLNTOMTHKLPV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  944 nM (pChEMBL 6.025000095367432)
Descriptors: MW 549.67, ALogP 4.67, HBA 5, HBD 1, PSA 86.79, QED 0.43
Compound (SMILES): Clc1ccc(-c2cn3c(n2)-c2ccccc2C3)cc1Cl
InChIKey: CMRJNXIGRAVTPW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.18, ALogP 4.89, HBA 2, HBD 0, PSA 17.82, QED 0.49
Compound (SMILES): Cc1cccc(Cc2cnc(NC(=O)c3ccc(C)o3)s2)c1
InChIKey: NKESGPFHUCOJIG-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 312.39, ALogP 4.2, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): O=C(NN/C=C1/C(=O)N(c2ccc(Cl)cn2)C(=O)c2ccccc21)C1CC1
InChIKey: VPEXSWYMHICUNB-XNTDXEJSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.81, ALogP 2.29, HBA 5, HBD 2, PSA 91.4, QED 0.48
Compound (SMILES): COc1ccc(Br)cc1[C@H]1[C@H]2C=CC[C@@H](C)[C@@H]2C(=O)N1Cc1ccccc1
InChIKey: XIZWFWLMRNKXER-RWBNYIAVSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2455 nM (pChEMBL 5.610000133514404)
Descriptors: MW 426.35, ALogP 5.37, HBA 2, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CC(C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIKey: PMGRYRIPEBUYKR-NTEUORMPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.47, ALogP 4.75, HBA 6, HBD 1, PSA 79.2, QED 0.65
Compound (SMILES): CC(C)CCn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIKey: OQAPZZSQGLKHFK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.53, ALogP 4.11, HBA 7, HBD 1, PSA 90.87, QED 0.54
Compound (SMILES): COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCCC(O)C4)n3n2)cc1
InChIKey: ANWOZKKGJDTRPX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.48, ALogP 4.03, HBA 6, HBD 1, PSA 62.89, QED 0.56
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2
InChIKey: XEOBUSLELWJDNO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.3, ALogP 2.83, HBA 5, HBD 2, PSA 78.05, QED 0.89
Compound (SMILES): N#Cc1cc(-c2ccccc2)nc(Oc2ccccc2)n1
InChIKey: RRJWPBGPQDJXIS-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12900 nM (pChEMBL 4.888999938964844)
Descriptors: MW 273.3, ALogP 3.81, HBA 4, HBD 0, PSA 58.8, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(c3c(S(=O)(=O)c4ccccc4)cnc4ccc(OC)cc34)CC2)cc1
InChIKey: FQXIHYRHMIGVLB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 489.6, ALogP 4.41, HBA 7, HBD 0, PSA 71.97, QED 0.4
Compound (SMILES): COc1cccc(C(=O)COc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c1
InChIKey: AHQFAZSZCZGVNZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 406.39, ALogP 4.12, HBA 6, HBD 1, PSA 107.77, QED 0.34
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc2nccnc2c1
InChIKey: CCYGKHCLMFAAPX-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 307.31, ALogP 2.65, HBA 5, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): CCOc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)cc1
InChIKey: KYLGLLYWMOMOPQ-AATRIKPKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 506.66, ALogP 5.23, HBA 8, HBD 3, PSA 129.71, QED 0.36
Compound (SMILES): CCOc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)cc1
InChIKey: BNGOHMKFOIOFSS-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 59905 nM (pChEMBL 4.21999979019165)
Descriptors: MW 340.41, ALogP 4.75, HBA 4, HBD 3, PSA 82, QED 0.47
Compound (SMILES): [O-][S+](Cc1ccc(Br)cc1)Cc1nnc(SCc2c(Cl)cccc2Cl)n1-c1ccccc1
InChIKey: WDXXTHDTZIGUAR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 567.36, ALogP 7.08, HBA 5, HBD 0, PSA 53.77, QED 0.17
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)C2=C3SC=C(c4ccccc4)N3CC2)c1
InChIKey: SIPZTURKENZOSR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 412.54, ALogP 3.78, HBA 5, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)Sc1c(ccc3ccccc13)N2
InChIKey: FOEVXYGXVGBVKD-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 263.37, ALogP 5.36, HBA 2, HBD 1, PSA 12.03, QED 0.46
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2nc3c(C)cccc3s2)o1
InChIKey: QQVJWKCKUMWPNS-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.34, ALogP 3.46, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(CCCC(=O)O)C1
InChIKey: AOIDTYRNPZRICU-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4928 nM (pChEMBL 5.309999942779541)
Descriptors: MW 397.43, ALogP 4.09, HBA 6, HBD 1, PSA 89.21, QED 0.63
Compound (SMILES): O=S(=O)(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc2c(c1)OCCO2
InChIKey: QAJSCHRUFKSMAI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 470.49, ALogP 4.12, HBA 6, HBD 1, PSA 77.52, QED 0.59
Compound (SMILES): COc1ccc(Nc2nc(S(=O)(=O)c3ccc(C)cc3)c(Cl)s2)cc1
InChIKey: UVGQCXVGBXAKND-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.91, ALogP 4.69, HBA 6, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2cc(Br)c(O)c(O)c12
InChIKey: IHNVIGMYLGNLIA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 328.16, ALogP 2.84, HBA 5, HBD 2, PSA 71.69, QED 0.66
Compound (SMILES): CCC(C)Nc1nc(-c2cccc(OC)c2O)nc2ccccc12
InChIKey: NVUNWZYFZHBYIH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.4, ALogP 4.22, HBA 5, HBD 2, PSA 67.27, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(C=O)o2)cc1
InChIKey: UWLKFGFYBKJASW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 244.25, ALogP 2.94, HBA 4, HBD 0, PSA 56.51, QED 0.61
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(=NNC(=O)c1ccccn1)c1cc(OCCN(CC)CC)ccc1-2
InChIKey: QETDMSGRWNHKSN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 529.69, ALogP 4.69, HBA 7, HBD 1, PSA 79.29, QED 0.24
Compound (SMILES): COCCCn1c(N)c(C(=O)NCc2ccco2)c2nc3ccccc3nc21
InChIKey: KUNOEYOQGANRCO-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 379.42, ALogP 2.73, HBA 7, HBD 2, PSA 108.2, QED 0.48
Compound (SMILES): Cc1ccc(OCCCCn2cnc3ccccc32)c(C)c1.O=C(O)C(=O)O
InChIKey: SZQSTRCCPNSFDF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.4, ALogP 4.51, HBA 3, HBD 0, PSA 27.05, QED 0.63
Compound (SMILES): CC1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)CC1
InChIKey: XWSIGLCYJMCRDI-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 396.49, ALogP 4.94, HBA 4, HBD 0, PSA 50.5, QED 0.49
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2F)c1
InChIKey: OHGIOLFLGHEXGE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 434.45, ALogP 3.17, HBA 6, HBD 2, PSA 106.87, QED 0.56
Compound (SMILES): C=CCn1c(SCc2ccccc2C#N)nnc1-c1cc(Br)ccc1O
InChIKey: JNEZRHXHCSMZEA-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 427.33, ALogP 4.76, HBA 6, HBD 1, PSA 74.73, QED 0.45
Compound (SMILES): C=CCn1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: ARCGSTOFFXSCJR-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 < 23 nM (pChEMBL 7.638000011444092)
Descriptors: MW 278.27, ALogP 1.07, HBA 6, HBD 0, PSA 80.16, QED 0.52
Compound (SMILES): CCOc1ccc(N2C(=O)C(Cl)=C(Nc3ccccc3O)C2=O)cc1
InChIKey: BVOGXNNZAFBHMB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 358.78, ALogP 3.23, HBA 5, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): Nc1nc(C(=O)N2CCOCC2)nn1C(=O)c1ccc(Cl)cc1
InChIKey: VCXQPXLAECQIKZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.75, ALogP 0.67, HBA 7, HBD 1, PSA 103.34, QED 0.86
Compound (SMILES): CC(=O)N(C)Cc1ccc(C(=O)CCl)cc1
InChIKey: KASXQVKGTIOCGV-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 239.7, ALogP 2.09, HBA 2, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): CSc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1
InChIKey: JHKMOYWOPLYKPX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.44, ALogP 3.83, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)N2CCN(C(=O)c3ccco3)CC2)sc2c1CCCC2
InChIKey: ZTFXMCSBNIZBTN-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 11446 nM (pChEMBL 4.940000057220459)
Descriptors: MW 459.57, ALogP 3.18, HBA 7, HBD 1, PSA 92.09, QED 0.67
Compound (SMILES): C=CCNC(S)=NNc1nc(O)c2c(n1)-c1ccccc1CC21CCCC1
InChIKey: RNEWXADXYFIRSO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 381.51, ALogP 3.61, HBA 5, HBD 4, PSA 82.43, QED 0.21
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1
InChIKey: IATZGLBUOXKMDX-WUXMJOGZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 366.42, ALogP 4.49, HBA 5, HBD 0, PSA 72.68, QED 0.33
Compound (SMILES): CCn1nc(NC(=O)c2ccco2)c2cc3ccc(C)cc3nc21
InChIKey: OPWCPOLKIVKSBG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.35, ALogP 3.76, HBA 5, HBD 1, PSA 72.95, QED 0.62
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)c3ccc(Cl)s3)o2)c1
InChIKey: REGPSZUCRKHKSZ-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 = 177827.9 nM (pChEMBL 3.75)
Descriptors: MW 335.77, ALogP 3.71, HBA 6, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): COc1cccc(C(=O)Oc2ccccc2/C=C\C(=O)c2cc3ccccc3o2)c1
InChIKey: ZXZLKAKHXCDWOD-YPKPFQOOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.41, ALogP 5.56, HBA 5, HBD 0, PSA 65.74, QED 0.18
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1[N+](=O)[O-]
InChIKey: RJKVMNMRFUGXOC-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 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 464.93, ALogP 3.61, HBA 7, HBD 2, PSA 105.97, QED 0.38
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccc(OCC)cc2)C1=O
InChIKey: BFHABDWTKHKKNU-FOCLMDBBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.43, ALogP 3.04, HBA 5, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): Oc1nc(-c2ccc(F)cc2)nc2c1sc(=S)n2-c1ccccc1
InChIKey: HQKVCSDEEBHKFK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.42, ALogP 4.72, HBA 6, HBD 1, PSA 50.94, QED 0.53
Compound (SMILES): Cc1cc(N)n2ncc(-c3ccccc3)c2n1
InChIKey: FNZGESRXTJTTTN-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 224.27, ALogP 2.29, HBA 4, HBD 1, PSA 56.21, QED 0.69
Compound (SMILES): Cc1cccc(-n2nc3c(c2NC(=O)c2ccco2)CSC3)c1C
InChIKey: WZNFKUJGIDMNDO-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 339.42, ALogP 4.08, HBA 5, HBD 1, PSA 60.06, QED 0.78
Compound (SMILES): CCCn1nc(NC(=O)c2ccco2)c2cc3cc(C)ccc3nc21
InChIKey: QRGKWXHZWFMTHW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.38, ALogP 4.15, HBA 5, HBD 1, PSA 72.95, QED 0.61
Compound (SMILES): Cc1cccc(C(=O)Nc2sc(-c3ccccc3)cc2C(=O)O)c1
InChIKey: FNULBYLXFMRWJU-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 337.4, ALogP 4.67, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): Oc1ccc(Cl)cc1-c1cc(-c2ccco2)[nH]n1
InChIKey: DBFZTTDBQHHVGE-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 260.68, ALogP 3.7, HBA 3, HBD 2, PSA 62.05, QED 0.74
Compound (SMILES): Cc1ccc2nc(-c3ccc(O)c(O)c3)cn2c1.Cl
InChIKey: YWAYDKKWJDMLAH-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 9701 nM (pChEMBL 5.010000228881836)
Descriptors: MW 240.26, ALogP 2.72, HBA 4, HBD 2, PSA 57.76, QED 0.64
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)c2)cc1
InChIKey: UMHOUQLBHSXMRF-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 446.91, ALogP 4.41, HBA 5, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): CCn1c(NC(=O)Nc2cccc(C)c2C)cc2sccc21
InChIKey: DPLKWMYLHNFJTR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.43, ALogP 4.98, HBA 3, HBD 2, PSA 46.06, QED 0.7
Compound (SMILES): Br.CC(C)=NNc1nc(-c2ccc(N3C(=O)CCC3=O)cc2)cs1
InChIKey: FJNIGWRORKFIJR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.4, ALogP 3.27, HBA 6, HBD 1, PSA 74.66, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1ccco1
InChIKey: MNOASTLHTGPZOE-VBKFSLOCSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.35, ALogP 3.55, HBA 4, HBD 0, PSA 59.75, QED 0.64
Compound (SMILES): Cc1ccc(N2C(=O)CS/C2=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])cc1
InChIKey: HYLFWCNHNCDAPV-ACCUITESSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 379.65, ALogP 4.41, HBA 4, HBD 0, PSA 63.45, QED 0.58
Compound (SMILES): CCN1CCN(c2oc(COc3ccc(-c4ccccc4)cc3)nc2C#N)CC1
InChIKey: CKVCZLKVWCAEAR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.47, ALogP 3.93, HBA 6, HBD 0, PSA 65.53, QED 0.64
Compound (SMILES): Cc1ccc(-c2csc(-c3ccncc3)n2)cc1
InChIKey: WHGCQPQZQBCMTM-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 252.34, ALogP 4.18, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CCCCOCC1CN(c2ccccc2)C(=O)CS1
InChIKey: PIQGPUBCFQPQIT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.41, ALogP 2.95, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: QUKWEGYBVDQTAW-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 = 2452 nM (pChEMBL 5.610000133514404)
Descriptors: MW 365.21, ALogP 6.04, HBA 1, HBD 2, PSA 24.39, QED 0.38
Compound (SMILES): Cc1cccc(-c2nc(C#N)c(NC3CCCCC3)o2)c1
InChIKey: TYTDSPILSLNYIV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 281.36, ALogP 4.27, HBA 4, HBD 1, PSA 61.85, QED 0.91
Compound (SMILES): COc1ccc(-c2cn3c(C)c(C(=O)Nc4cc(NC(C)=O)ccc4OC)sc3n2)cc1
InChIKey: QJNKZTORCNXNKK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.52, ALogP 4.6, HBA 7, HBD 2, PSA 93.96, QED 0.45
Compound (SMILES): COc1ccc(Cl)c2c3n[nH]c(SCc4ccccn4)nc-3nc12
InChIKey: LZMWMIABIFUNNA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.83, ALogP 3.81, HBA 6, HBD 1, PSA 76.58, QED 0.56
Compound (SMILES): O=C(CCCN1C(=O)S/C(=C\c2ccccc2)C1=O)NNC(=O)c1ccccc1O
InChIKey: SGTBLOLIOXEEQZ-LGMDPLHJSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 33887 nM (pChEMBL 4.46999979019165)
Descriptors: MW 425.47, ALogP 2.67, HBA 6, HBD 3, PSA 115.81, QED 0.48
Compound (SMILES): CN1/C(=C\C(=O)C[n+]2ccc(C(=O)c3ccccc3)cc2)C(C)(C)c2ccccc21.[Cl-]
InChIKey: KGZIICYCZKVZOP-IJVOEZGUSA-M
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 397.5, ALogP 4.09, HBA 3, HBD 0, PSA 41.26, QED 0.37
Compound (SMILES): CCOC(=O)c1c(NC(=O)CCc2ccc(CC)o2)sc(C)c1C
InChIKey: PDKNDDNVRANJIM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.45, ALogP 4.27, HBA 5, HBD 1, PSA 68.54, QED 0.76
Compound (SMILES): COc1ccc(Nc2oc(COc3ccccc3F)nc2C#N)cc1
InChIKey: LFFYJHLAMKAZAV-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 339.33, ALogP 4.02, HBA 6, HBD 1, PSA 80.31, QED 0.73
Compound (SMILES): NC(=O)c1c(N=C(S)Nc2ccccc2)sc2c1CCCC2
InChIKey: BTSDDJSLAJOCKS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.47, ALogP 3.76, HBA 3, HBD 3, PSA 67.48, QED 0.46
Compound (SMILES): COc1cc(C(=O)CCN2CCC(c3ccccc3)C2)cc(OC)c1OC.Cl
InChIKey: MMNICKFKXZDTEL-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 agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 241.71 nM (pChEMBL 6.619999885559082)
Descriptors: MW 369.46, ALogP 3.77, HBA 5, HBD 0, PSA 48, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1F
InChIKey: FSXJUGIZWSLCGH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.42, ALogP 2.55, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): Cc1nc2c3cc(F)ccc3n(Cc3ccccc3F)c2s1
InChIKey: XZSWMOGBJYCTIL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 314.36, ALogP 4.89, HBA 3, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): CSc1nnc(-c2cc3c(-c4ccccc4)nn(C)c3s2)n1C
InChIKey: XMZXFBNWTRFDHM-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.47, ALogP 3.82, HBA 7, HBD 0, PSA 48.53, QED 0.53
Compound (SMILES): COc1ccc(C(S)=Nc2ccccc2)cc1
InChIKey: RKWKBJCBFSUJDX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 243.33, ALogP 3.7, HBA 2, HBD 1, PSA 21.59, QED 0.5
Compound (SMILES): Nc1c(C(=O)N2CCOCC2)sc(=S)n1-c1ccccc1
InChIKey: RDKNLTNGGDDCSS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.43, ALogP 2.32, HBA 6, HBD 1, PSA 60.49, QED 0.86
Compound (SMILES): CCCCc1ccc(Nc2ncccc2C#N)cc1
InChIKey: ITEYRZBSLBUJIM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 251.33, ALogP 4.04, HBA 3, HBD 1, PSA 48.71, QED 0.87