lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C/c1cccc(NC(=O)c2ccc(Cl)cc2)c1)c1ccc(O)cc1
InChIKey: AGJQYPKAVVIMAD-YDZHTSKRSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 393.83, ALogP 4.06, HBA 4, HBD 3, PSA 90.79, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/O[C@@H](C)CN2CCCCc3nc(C)c(C)cc32)cc1
InChIKey: AGNFQBIQIBOCMT-KMMWKWRGSA-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 610.8, ALogP 6.74, HBA 7, HBD 0, PSA 84.33, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-n2c(C)cc(/C=N/NC(=O)c3ccncc3)c2C)c1
InChIKey: RZFDKGFKRSWXRX-YDZHTSKRSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 346.43, ALogP 3.87, HBA 4, HBD 1, PSA 59.28, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccoc1)c1ccc(Cl)cc1
InChIKey: OTKGNMGTOAEHKH-VGOFMYFVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.67, ALogP 2.7, HBA 3, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): Brc1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1
InChIKey: KECGDNDIPWAYCW-LZYBPNLTSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.23, ALogP 4.61, HBA 5, HBD 1, PSA 50.42, QED 0.55
Compound (SMILES): COc1ccc(/N=C2/SC(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC(=O)N2C)cc1
InChIKey: JXFNWOUSZBSFAU-WCWDXBQESA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 483.55, ALogP 2.9, HBA 8, HBD 0, PSA 108.59, QED 0.48
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2C(=O)O)o1)c1cccs1
InChIKey: PXWLRXXSEOGCIO-VCHYOVAHSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 340.36, ALogP 3.47, HBA 5, HBD 2, PSA 91.9, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cc(-c2cccc3ccccc23)[nH]n1
InChIKey: WJVGBOZDPMWXFY-UDWIEESQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 330.35, ALogP 3.59, HBA 4, HBD 2, PSA 83.28, QED 0.44
Compound (SMILES): CCOc1ccccc1NC(=O)C(=O)/C=C(\O)c1cc(OC)ccc1OC
InChIKey: VZEFNORFMLIBEC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.39, ALogP 3.21, HBA 6, HBD 2, PSA 94.09, QED 0.42
Compound (SMILES): CSc1nc(/C=C2\C=Nc3ccccc32)c(O)n1C
InChIKey: MCTZQXQVQNXLQM-VQHVLOKHSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 271.35, ALogP 3.1, HBA 5, HBD 1, PSA 50.41, QED 0.85
Compound (SMILES): CCN(CC)c1ccc(C(=O)N/N=C/c2ccccc2OC(F)F)cc1
InChIKey: CFWRFUOXDOJOMS-LPYMAVHISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.39, ALogP 3.9, HBA 4, HBD 1, PSA 53.93, QED 0.57
Compound (SMILES): C/C(=N\NC(=S)NC(C)C)c1ccc2c(c1)OCCO2
InChIKey: UHKXZKYBSUVWRL-MHWRWJLKSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 293.39, ALogP 2.05, HBA 4, HBD 2, PSA 54.88, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccccc1F
InChIKey: NJMIJFATLCHSHR-SPJXWURQSA-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 = 1886 nM (pChEMBL 5.71999979019165)
Descriptors: MW 369.38, ALogP 3.83, HBA 7, HBD 1, PSA 86.21, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C2\CC3CC=CC23)cc1
InChIKey: UMWAQZYZZVEAOD-FYWRMAATSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 243.27, ALogP 2.96, HBA 4, HBD 1, PSA 67.53, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N\N=C2c3ccccc3-c3ccccc32)c1
InChIKey: IMVJNWBYQSODKO-MTJSOVHGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.34, ALogP 4.15, HBA 5, HBD 1, PSA 88.09, QED 0.34
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1/C=N/Nc1nc(O)c3ccccc3n1)OCO2
InChIKey: IOLSBSYNWFYQBI-REZTVBANSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 353.29, ALogP 2.42, HBA 9, HBD 2, PSA 132, QED 0.42
Compound (SMILES): Clc1ccc(Cl)c(-c2ccc(/C=N/c3nc[nH]n3)o2)c1
InChIKey: KTELCJHOASDSAF-OMCISZLKSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 307.14, ALogP 4.12, HBA 4, HBD 1, PSA 67.07, QED 0.74
Compound (SMILES): O=C(N/N=C/c1cc(O)ccc1[N+](=O)[O-])c1ccc2c(c1)OCCO2
InChIKey: GTBPGNSUYBGDHW-RQZCQDPDSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.3, ALogP 1.84, HBA 7, HBD 2, PSA 123.29, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cc2oc3c(c2c(/C=N/Cc2ccccc2)c1O)CCCC3
InChIKey: KJTHQCNMMLAXCE-CIAFOILYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.37, ALogP 4.54, HBA 5, HBD 1, PSA 88.87, QED 0.42
Compound (SMILES): COc1cccc(/C(O)=C/C=N/c2cc(C)ccc2O)c1
InChIKey: BEBJWWDBFPBXOM-UBSSTWLLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.33, ALogP 4.01, HBA 4, HBD 2, PSA 62.05, QED 0.66
Compound (SMILES): CN(C)/C=N/c1ccc2nn(-c3ccccc3)nc2c1
InChIKey: WYLINWWCLVUKRD-LFIBNONCSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 265.32, ALogP 2.64, HBA 4, HBD 0, PSA 46.31, QED 0.54
Compound (SMILES): Nc1nonc1C(=O)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: RTSHDBZRGVFGLX-REZTVBANSA-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 341.28, ALogP 1.37, HBA 8, HBD 3, PSA 156.84, QED 0.46
Compound (SMILES): CSc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)cc1
InChIKey: BJXHKJWEHKPVJK-PXLXIMEGSA-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 353.54, ALogP 4.18, HBA 4, HBD 0, PSA 18.84, QED 0.59
Compound (SMILES): Cc1cc(C)c2cc3c(nc2c1)S/C(=N/CC(C)C)N(CCN1CCOCC1)C3
InChIKey: JDUMWPGMGCMAPI-WCWDXBQESA-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 412.6, ALogP 4.1, HBA 5, HBD 0, PSA 40.96, QED 0.74
Compound (SMILES): O=C(O)c1cc(N/N=C/c2ccc(N3CCOCC3)cc2)ccc1Cl
InChIKey: JHUDYSXAYLYVDY-UDWIEESQSA-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 359.81, ALogP 3.32, HBA 5, HBD 2, PSA 74.16, QED 0.63
Compound (SMILES): CCOc1ccccc1/C=N/NC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1
InChIKey: SZORDQCZVKQPRS-RCCKNPSSSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.5, ALogP 2.88, HBA 5, HBD 1, PSA 88.07, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)c([N+](=O)[O-])c1)c1ccc(O)cc1
InChIKey: WXRXNCGWWNTIRX-LPYMAVHISA-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 405.37, ALogP 3.28, HBA 7, HBD 2, PSA 131.13, QED 0.21
Compound (SMILES): O=C(N/N=C/c1coc2ccccc2c1=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: IHEHFNKVTIRBEP-CCVNUDIWSA-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 452.45, ALogP 4.55, HBA 6, HBD 1, PSA 89.49, QED 0.31
Compound (SMILES): O=C1NCCCC1C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: VPKPCIZZLTZMBZ-VIZOYTHASA-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 306.28, ALogP 0.28, HBA 6, HBD 3, PSA 133.93, QED 0.32
Compound (SMILES): CC(=O)Oc1ccc(/C=N/NC(=O)CCSc2ccccc2)cc1
InChIKey: ZIQKJJNESWJGSU-CPNJWEJPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.42, ALogP 3.24, HBA 5, HBD 1, PSA 67.76, QED 0.28
Compound (SMILES): CN(C)/C=c1\sc2c(C#N)cc(C(=O)c3ccc(Br)cc3)n2c1=O
InChIKey: MBWLITUCRBZMCR-ZROIWOOFSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.27, ALogP 2.24, HBA 6, HBD 0, PSA 65.58, QED 0.63
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1ccccc1OC(F)F
InChIKey: VWGZOWRGLFRLIU-LFVJCYFKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  25356 nM (pChEMBL 4.5960001945495605)
Descriptors: MW 402.45, ALogP 2.95, HBA 5, HBD 1, PSA 57.17, QED 0.54
Compound (SMILES): C/C(CC(=O)NCCCN1CCOCC1)=N\NC(=O)COc1ccc(Cl)cc1
InChIKey: NQQLYQPXJPMOKQ-PXLXIMEGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.9, ALogP 1.44, HBA 6, HBD 2, PSA 92.26, QED 0.35
Compound (SMILES): Oc1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1O
InChIKey: XBKMTEAQGIXXFJ-RQZCQDPDSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.38, ALogP 2.44, HBA 8, HBD 3, PSA 92.76, QED 0.38
Compound (SMILES): CC/C(=N/NC(=O)c1ccc(Br)cc1)c1ccc(OCCN2CCOCC2)cc1
InChIKey: CRBYLIIRDNTBFF-FLFQWRMESA-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 460.37, ALogP 3.7, HBA 5, HBD 1, PSA 63.16, QED 0.48
Compound (SMILES): O=C(CSc1ccccn1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: XBRTZUQADJCVEC-LZYBPNLTSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 332.34, ALogP 1.94, HBA 7, HBD 2, PSA 117.72, QED 0.36
Compound (SMILES): CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(C)cc3)nnn2-c2nonc2N)cc1
InChIKey: IFDFYQVTISHZLD-ZMOGYAJESA-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 446.47, ALogP 2.76, HBA 10, HBD 2, PSA 146.34, QED 0.31
Compound (SMILES): Cc1ccc(/N=c2/sc(C)c(C)n2C)cc1
InChIKey: FYXSDUPMYFYPSU-BUHFOSPRSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 232.35, ALogP 3.24, HBA 3, HBD 0, PSA 17.29, QED 0.72
Compound (SMILES): Cc1c(C#N)c(/N=C/N(C)C)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1
InChIKey: VRCQYPMRFPIZEW-LGJNPRDNSA-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 469.77, ALogP 5.53, HBA 4, HBD 0, PSA 61.39, QED 0.28
Compound (SMILES): COC(=O)N/N=C/c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: OKAFGCQYRRMYKT-DEDYPNTBSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 337.38, ALogP 3.41, HBA 5, HBD 1, PSA 64.85, QED 0.55
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)c(C)o1
InChIKey: UOHISZVNNUCENY-XDHOZWIPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.38, ALogP 2.5, HBA 5, HBD 1, PSA 67.07, QED 0.69
Compound (SMILES): NC(=O)c1ccccc1N/C=C/C(=O)c1ccc(F)cc1
InChIKey: HWQCRIJNMSCDRM-MDZDMXLPSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.29, ALogP 2.73, HBA 3, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: PGGUOGKHUUUWAF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.47, ALogP 3.2, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CCc1c(C(=O)N/N=C/c2ccc(C)o2)csc1C
InChIKey: ZNVOUFPDZOPNAX-VIZOYTHASA-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 276.36, ALogP 3.28, HBA 4, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): COc1ccc(OC)c(/C=N/c2c(-c3ccc(O)c(OC)c3)nc3ccccn23)c1
InChIKey: JZEOFHUUMSAGFZ-ZVHZXABRSA-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 403.44, ALogP 4.48, HBA 7, HBD 1, PSA 77.58, QED 0.48
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O)cc2)c2cccc(C)c2n1
InChIKey: WSKUCIMENIWKLD-YBFXNURJSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.35, ALogP 4, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): O=C(O)c1cccc(N/N=C/c2ccc(-c3ccccc3)cc2)c1
InChIKey: DHWZXCBSGHBBHU-KGENOOAVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.36, ALogP 4.5, HBA 3, HBD 2, PSA 61.69, QED 0.54
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3c(C)nn(-c4ccc(C)cc4)c3O)cc2)s1
InChIKey: VRBPNVIHSUZYSX-YDZHTSKRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 482.59, ALogP 4.16, HBA 9, HBD 2, PSA 122.36, QED 0.38
Compound (SMILES): Cc1cccc(/N=C/c2c(O)cc(C)oc2=O)n1
InChIKey: MLZOWQOWNSYOSZ-VGOFMYFVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.25, ALogP 2.11, HBA 5, HBD 1, PSA 75.69, QED 0.82
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1ccc(C)cc1)=C\c1ccco1
InChIKey: HLUKVKRUEGFWIW-HWVXOFFASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.41, ALogP 4.07, HBA 6, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(CSc3nc(C)cc(C)n3)cc2)c1
InChIKey: CWFGLZXVCLXKLC-FSJBWODESA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 422.51, ALogP 3.86, HBA 7, HBD 2, PSA 96.7, QED 0.26
Compound (SMILES): Cc1ccc(C)c(N(CC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S(=O)(=O)c2ccccc2)c1
InChIKey: URKSBZTWUIBZHQ-OGLMXYFKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 532.58, ALogP 4.82, HBA 7, HBD 1, PSA 135.12, QED 0.19
Compound (SMILES): C/C(=N\Nc1nc(Cl)c(Cl)cc1Cl)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: IAVAHQKMMCFZDG-BHGWPJFGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 473.77, ALogP 4.95, HBA 6, HBD 2, PSA 96.59, QED 0.29
Compound (SMILES): CCc1nnc(N/N=C/c2c(C)[nH]c3ccccc23)n1N.Cl
InChIKey: ARHVMKSGKHOPTD-OHGISNTKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.34, ALogP 1.79, HBA 6, HBD 3, PSA 96.91, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(C2CC2C(=O)N/N=C\c2ccc[nH]2)cc1
InChIKey: SADCRQJOKMCNEX-MTJSOVHGSA-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 309.41, ALogP 3.57, HBA 2, HBD 2, PSA 57.25, QED 0.66
Compound (SMILES): CC1Oc2ccccc2C=C1/C=N/NC(=O)c1ccccc1
InChIKey: IXCVBMIORIGEMC-XDHOZWIPSA-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 292.34, ALogP 3.27, HBA 3, HBD 1, PSA 50.69, QED 0.7
Compound (SMILES): Cc1c(Cl)cccc1/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: LCFMMCZJLLMLQO-VGOFMYFVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.74, ALogP 4.37, HBA 4, HBD 0, PSA 55.5, QED 0.48
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cccc(Cl)c1
InChIKey: NFIFHKLHPLAHEC-UFWORHAWSA-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 299.77, ALogP 3.22, HBA 5, HBD 0, PSA 48, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CCN(c3ccccc3)CC2)c1
InChIKey: XTUDKEPBUGXXLZ-CPNJWEJPSA-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 344.8, ALogP 3.4, HBA 5, HBD 0, PSA 61.98, QED 0.48
Compound (SMILES): COc1cccc(/C=N/n2c(N)nc3ccccc32)c1OC
InChIKey: YYALGRBIWHKNEH-VCHYOVAHSA-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 296.33, ALogP 2.52, HBA 6, HBD 1, PSA 74.66, QED 0.75
Compound (SMILES): COc1ccccc1/C=N\Nc1ccccc1[N+](=O)[O-]
InChIKey: KAGADRJJCLKSAF-GDNBJRDFSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67561 nM (pChEMBL 4.170000076293945)
Descriptors: MW 271.28, ALogP 3.05, HBA 5, HBD 1, PSA 76.76, QED 0.51
Compound (SMILES): CCNC(=O)O/N=C1\CCCCC1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: NZCLVOGEFQVXAU-GHRIWEEISA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  27200 nM (pChEMBL 4.565000057220459)
Descriptors: MW 350.33, ALogP 3.26, HBA 7, HBD 1, PSA 136.97, QED 0.49
Compound (SMILES): Cc1n[nH]c(NC=C2C(=O)CC(c3ccco3)CC2=O)c1-c1ccccc1
InChIKey: UVROYZCIPZHRDT-VBKFSLOCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 3.99, HBA 5, HBD 2, PSA 87.99, QED 0.54
Compound (SMILES): CCOc1cc(/C=N\NC(=O)OC(C)(C)C)ccc1OC(=O)c1ccco1
InChIKey: BRCWROOVNWXMJU-NDENLUEZSA-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 = 12760 nM (pChEMBL 4.889999866485596)
Descriptors: MW 374.39, ALogP 3.76, HBA 7, HBD 1, PSA 99.36, QED 0.36
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: MUROJCOMGXGUDZ-JBASAIQMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 486.62, ALogP 3.95, HBA 6, HBD 1, PSA 66.4, QED 0.35
Compound (SMILES): COc1cccc(/C=N\NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)c1O
InChIKey: AIPRPVPORLDDEX-GXHLCREISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.23, ALogP 2.67, HBA 9, HBD 2, PSA 145.02, QED 0.31
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)C(C)Nc2ccc(C)cc2)c1O
InChIKey: BONVMFZFFLQWCC-FYJGNVAPSA-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 337.42, ALogP 3.38, HBA 4, HBD 3, PSA 73.72, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)Nc4ccccc43)c(=O)n2C1c1ccc(C)cc1
InChIKey: GYCDNPNQITUCBI-XUTLUUPISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 459.53, ALogP 2.43, HBA 7, HBD 1, PSA 89.76, QED 0.61
Compound (SMILES): CCc1ccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)cc1
InChIKey: XACCTLUDPKUWHC-JBBFUIBGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.44, ALogP 2.22, HBA 3, HBD 1, PSA 49.93, QED 0.94
Compound (SMILES): CCOc1cc(/C=N/Nc2cccc(C(=O)O)c2)ccc1OCC(=O)N1CCCCC1
InChIKey: ZMONBZDQTDCXJT-BUVRLJJBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 425.49, ALogP 3.62, HBA 6, HBD 2, PSA 100.46, QED 0.47
Compound (SMILES): C/C(=N/Nc1ncc(C(F)(F)F)cc1Cl)c1ccncc1
InChIKey: DQLWAVGEZZRKLT-ZBKNUEDVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.7, ALogP 3.98, HBA 4, HBD 1, PSA 50.17, QED 0.69
Compound (SMILES): CC(/C=N/NC(=O)Cn1cnc2ccccc21)=C\c1ccccc1
InChIKey: POAAROIRKSJBID-BLXLCHOJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.38, ALogP 3.24, HBA 4, HBD 1, PSA 59.28, QED 0.58
Compound (SMILES): C/C(=N\NC(=S)NC1CCCCC1)c1cccc(C(F)(F)F)c1
InChIKey: VLOLQFWLZQREGH-SRZZPIQSSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.42, ALogP 4.23, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): C/C(=N/NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])o1
InChIKey: QQPQWJOBBVGHJA-STZFKDTASA-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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9843 nM (pChEMBL 5.010000228881836)
Descriptors: MW 379.37, ALogP 2.96, HBA 6, HBD 2, PSA 117.97, QED 0.39
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C/c1cc2ccccc2nc1Cl
InChIKey: YIPOIQBGZJYIHL-SRZZPIQSSA-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 353.81, ALogP 3.73, HBA 4, HBD 1, PSA 63.58, QED 0.43
Compound (SMILES): COc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: CIFIQJIGRXQZDP-KGENOOAVSA-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 388.31, ALogP 3.61, HBA 4, HBD 0, PSA 28.07, QED 0.73
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: OPVOXQMXDVMXLQ-LPYMAVHISA-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 417.87, ALogP 3.89, HBA 5, HBD 2, PSA 100.77, QED 0.47
Compound (SMILES): C/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(N)=S
InChIKey: LOTSMOUCQFPTBW-OMCISZLKSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.22, ALogP 2.53, HBA 3, HBD 3, PSA 79.51, QED 0.45
Compound (SMILES): COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC(=O)c1ccccc1F
InChIKey: HIZKAMXEGAKRAZ-BRJLIKDPSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 1058 nM (pChEMBL 5.980000019073486)
Descriptors: MW 442.83, ALogP 4.85, HBA 6, HBD 2, PSA 97.22, QED 0.23
Compound (SMILES): COCc1cc(C)nc(N/N=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)c1C#N
InChIKey: QQCAVQJSVOHHOY-YSURURNPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.84, ALogP 4.47, HBA 7, HBD 2, PSA 120.74, QED 0.42
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c1O
InChIKey: UHURPZHHAJGWDK-AUEPDCJTSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 404.35, ALogP 3.37, HBA 6, HBD 2, PSA 88.74, QED 0.5
Compound (SMILES): CCOC(=O)NC(=O)/C(C#N)=N\Nc1ccc(Cl)cc1
InChIKey: LNUCKPDKUPPDSU-YVLHZVERSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 294.7, ALogP 1.9, HBA 6, HBD 2, PSA 103.58, QED 0.65
Compound (SMILES): C/C(=N\Nc1nccnc1Cl)c1ccc(Br)cc1
InChIKey: TWFGDIDYJMRWOA-CAOOACKPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.6, ALogP 3.73, HBA 4, HBD 1, PSA 50.17, QED 0.69
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2cc(Br)ccc2O)n1
InChIKey: VWQRGSIHHQFZMY-LZYBPNLTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.17, ALogP 2.62, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): O=C1N=C(N/N=C/c2ccccc2O)SC1Cc1ccc(F)cc1
InChIKey: ATNXCVZVXCCIGX-VXLYETTFSA-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 = 41348 nM (pChEMBL 4.380000114440918)
Descriptors: MW 343.38, ALogP 2.7, HBA 5, HBD 2, PSA 74.05, QED 0.66
Compound (SMILES): Cn1cccc1/C=N/N1CCN(c2ccccc2)CC1
InChIKey: PRUIYDDWDVUGQS-SAPNQHFASA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.36, ALogP 2.18, HBA 4, HBD 0, PSA 23.77, QED 0.8
Compound (SMILES): O=[N+]([O-])c1c(O)oc2ccccc2/c1=N/Cc1cccc(F)c1
InChIKey: JEWOQUVXEKVHAR-JXAWBTAJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.27, ALogP 3.29, HBA 5, HBD 1, PSA 88.87, QED 0.59
Compound (SMILES): Cc1cc(C)n(CCC(=O)N/N=C/c2ccc(O)cc2O)n1
InChIKey: HCCCBWVEQDDJEZ-CXUHLZMHSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.33, ALogP 1.45, HBA 6, HBD 3, PSA 99.74, QED 0.57
Compound (SMILES): COc1ccc(OC)c(/C=N/N=C2\SCC(=O)N2Cc2ccco2)c1
InChIKey: XAVIGUQINUWVRF-LDRVEFRDSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.41, ALogP 2.76, HBA 7, HBD 0, PSA 76.63, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: JRFSFYPJPILXHZ-REZTVBANSA-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 366.79, ALogP 2.19, HBA 6, HBD 2, PSA 113.7, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)s/c(=N/C(=O)c1cccs1)n2C
InChIKey: VFAXDRSABFWDBR-CCEZHUSRSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67588 nM (pChEMBL 4.170000076293945)
Descriptors: MW 288.4, ALogP 3.35, HBA 4, HBD 0, PSA 34.36, QED 0.68