lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(/C=N/NC(=S)NCc3ccco3)o2)c1
InChIKey: VEUOZDDEHGZFKK-YBFXNURJSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 370.39, ALogP 3.45, HBA 6, HBD 2, PSA 105.84, QED 0.3
Compound (SMILES): C/C(=N/NC(=O)c1ccoc1C)c1ccc(N2CCOCC2)cc1
InChIKey: MQHLNGJGSPLUBU-UYRXBGFRSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.38, ALogP 2.58, HBA 5, HBD 1, PSA 67.07, QED 0.69
Compound (SMILES): COc1cc(OC)c(C(=O)N/N=C/c2ccoc2)cc1OC
InChIKey: GVCGKDULUZNIPI-LZYBPNLTSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.3, ALogP 2.07, HBA 6, HBD 1, PSA 82.29, QED 0.65
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1ncnc2ccccc12
InChIKey: JXNAQJYGHQTWQL-JHSYHIFBSA-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 284.34, ALogP 3.1, HBA 6, HBD 2, PSA 93.65, QED 0.3
Compound (SMILES): Cc1cc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])c(C)n1-c1ccccc1
InChIKey: IDGMVEGBYYRCQP-ZVBGSRNCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.37, ALogP 2.82, HBA 8, HBD 2, PSA 124.26, QED 0.41
Compound (SMILES): C/C(CC(=O)Nc1cccc(C(F)(F)F)c1)=N/NC(=O)C(=O)NCCO
InChIKey: GPMXUDBWBQDZAP-NKVSQWTQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.32, ALogP 0.63, HBA 5, HBD 4, PSA 119.89, QED 0.33
Compound (SMILES): COC(=O)C1C(=O)C2=C(CC1C)N=C(C)/C(=C(/O)OC1CCCCC1)C2c1ccc(N(C)C)cc1
InChIKey: PYAFGMDQCGMELX-WEMUOSSPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.61, ALogP 5.08, HBA 7, HBD 1, PSA 88.43, QED 0.36
Compound (SMILES): CCOc1cc(/C=N/O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: HGDFCODWMVUDAB-GZTJUZNOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.38, ALogP 2.97, HBA 6, HBD 1, PSA 85.19, QED 0.38
Compound (SMILES): COc1ccc(NC(=S)N/N=C/c2cccn2Cc2ccc(F)cc2Cl)cc1
InChIKey: YVXHVLBOGQOTLO-FSJBWODESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.91, ALogP 4.66, HBA 4, HBD 2, PSA 50.58, QED 0.35
Compound (SMILES): COc1ccc(/C=N/N=C2/SCC(=O)N2Cc2ccccc2)cc1
InChIKey: ATJSODNVWMWSLM-DSTXHIGZSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.42, ALogP 3.16, HBA 5, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): CCOc1ccc(-c2c(C(=O)N/N=C/c3sccc3C)nnn2-c2nonc2N)cc1
InChIKey: BNIUXNZEHLOYBE-UFFVCSGVSA-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 438.47, ALogP 2.43, HBA 11, HBD 2, PSA 146.34, QED 0.33
Compound (SMILES): CCC(C)/N=C1/Sc2nc3ccc(C)cc3cc2CN1CCOC
InChIKey: HLINZDDCEAFZGB-FMQUCBEESA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.5, ALogP 4.25, HBA 4, HBD 0, PSA 37.72, QED 0.81
Compound (SMILES): C=CC/N=C/c1sc2ccc(OCC)cc2c1O
InChIKey: QURVTODAYUIBOK-OQLLNIDSSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 261.35, ALogP 3.61, HBA 4, HBD 1, PSA 41.82, QED 0.66
Compound (SMILES): CN(C)c1cccc(C(=O)N/N=C/c2ccccc2F)c1
InChIKey: SYHIEICQBFXOKW-WOJGMQOQSA-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 285.32, ALogP 2.66, HBA 3, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)c1cccc(N/N=C(\C)c2ccncc2)c1)c1ccncc1
InChIKey: FELFCHBSXPIIOG-FEZYOMQXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.43, ALogP 3.47, HBA 6, HBD 2, PSA 91.63, QED 0.51
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)ccc1O
InChIKey: KMRZQVQQCMUBDG-ZMOGYAJESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 395.43, ALogP 4.1, HBA 5, HBD 2, PSA 75.85, QED 0.49
Compound (SMILES): O=C(N/N=C/C1CCCCC1)c1ccccn1
InChIKey: GUJWAXMUGHECFO-XNTDXEJSSA-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 231.3, ALogP 2.38, HBA 3, HBD 1, PSA 54.35, QED 0.64
Compound (SMILES): O=C1C(/C=C(\O)c2ccccc2)=NCC2c3ccccc3CCN12
InChIKey: AGCREYWPRPCXPY-UNOMPAQXSA-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 318.38, ALogP 3.17, HBA 3, HBD 1, PSA 52.9, QED 0.86
Compound (SMILES): CSc1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1
InChIKey: QWNRYZYWGOKQJD-OQLLNIDSSA-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 272.38, ALogP 3.26, HBA 5, HBD 1, PSA 50.17, QED 0.53
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1
InChIKey: BZOAOCYZWNOGIN-XQNSMLJCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.5, ALogP 3.58, HBA 4, HBD 1, PSA 78.84, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)o1
InChIKey: OCTXGVIUUIMAHQ-NTUHNPAUSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.72, ALogP 2.15, HBA 6, HBD 1, PSA 114.81, QED 0.51
Compound (SMILES): C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\Cc1ccccc1
InChIKey: HRDPRTLZKJAGFY-BEIQUOEZSA-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 = 376.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 423.56, ALogP 4.72, HBA 6, HBD 0, PSA 45.14, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1/C=N/c1ccccc1)OCO2
InChIKey: XEQQXDGJVCIHHN-OVCLIPMQSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification 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: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.24, ALogP 3.07, HBA 5, HBD 0, PSA 73.96, QED 0.49
Compound (SMILES): CSc1nsc(N/N=C/c2ccc3c(c2)OCO3)c1C#N
InChIKey: YIVQGSNPKPPRIW-GIDUJCDVSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.38, ALogP 2.91, HBA 8, HBD 1, PSA 79.53, QED 0.53
Compound (SMILES): CCc1nnc(S)n1/N=C/c1cc(Br)c(OC)cc1OC
InChIKey: OWZRLLMPBDDLLW-VIZOYTHASA-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 371.26, ALogP 2.79, HBA 7, HBD 1, PSA 61.53, QED 0.65
Compound (SMILES): COC(=O)C/C(C)=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIKey: SBZYVBVTXCWEGP-LFIBNONCSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.41, ALogP 1.73, HBA 8, HBD 1, PSA 131.21, QED 0.33
Compound (SMILES): Cc1c(/N=C\C=C2\N(C)c3ccccc3C2(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: ZDBHDXWPCYLXHP-FCCHBDCFSA-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 386.5, ALogP 4.5, HBA 5, HBD 0, PSA 42.53, QED 0.62
Compound (SMILES): Oc1nc(N/N=C/c2ccccc2Br)nnc1-c1ccccc1
InChIKey: MACQIGSLQNTRBK-VCHYOVAHSA-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 370.21, ALogP 3.45, HBA 6, HBD 2, PSA 83.29, QED 0.54
Compound (SMILES): Cc1cccc2cc(/C=N/Nc3ccc(C(=O)O)cc3)c(Cl)nc12
InChIKey: ZRNLJRYTSIRDMV-KEBDBYFISA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 339.78, ALogP 4.34, HBA 4, HBD 2, PSA 74.58, QED 0.42
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(C)nc2)cc([N+](=O)[O-])c1O
InChIKey: QABCVUOCQIIKJS-REZTVBANSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.3, ALogP 1.78, HBA 7, HBD 2, PSA 126.95, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: VMWKQCFGKFPEJS-SAPNQHFASA-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 360.37, ALogP 3.41, HBA 7, HBD 1, PSA 111.26, QED 0.37
Compound (SMILES): CC1=C(C)/C(=N/OC(=O)c2cccc([N+](=O)[O-])c2)C=CC1=O
InChIKey: XWZPYAHUXBLVSY-DTQAZKPQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.27, ALogP 2.58, HBA 6, HBD 0, PSA 98.87, QED 0.37
Compound (SMILES): O=C(Cc1cccs1)N/N=C/c1ccccn1
InChIKey: DOQVAEMFMGLFKS-NTEUORMPSA-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 245.31, ALogP 1.84, HBA 4, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=N/NC(=O)c2cccc(Cl)c2)c1
InChIKey: OCWHGFWNJZZMRV-ZMOGYAJESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.81, ALogP 4.68, HBA 6, HBD 1, PSA 117.62, QED 0.35
Compound (SMILES): CCOC(=O)c1c(/N=C/C2C(=O)NC(=O)NC2=O)sc2c1CCC2
InChIKey: RAMFRMLIIXXEFR-OMCISZLKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.37, ALogP 1.1, HBA 7, HBD 2, PSA 113.93, QED 0.48
Compound (SMILES): CCc1nnc(S)n1/N=C/c1ccc2c(c1)OCO2
InChIKey: ISXXWOJACIZOJW-AWNIVKPZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.32, ALogP 1.74, HBA 7, HBD 1, PSA 61.53, QED 0.68
Compound (SMILES): Cn1cc(/C=N/NC(=O)c2ccccc2O)c2ccccc21
InChIKey: TXQMRHKCTVZVNJ-VCHYOVAHSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 293.33, ALogP 2.65, HBA 4, HBD 2, PSA 66.62, QED 0.58
Compound (SMILES): Cc1cc(N/N=C/c2ccccc2[N+](=O)[O-])nc(-n2nc(C)cc2C)n1
InChIKey: ZCVXYSHXJFVMBL-VCHYOVAHSA-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 351.37, ALogP 2.94, HBA 8, HBD 1, PSA 111.13, QED 0.43
Compound (SMILES): C/C(CCc1ccc2c(c1)OCO2)=N\NC(=O)c1ccc(C)cc1C
InChIKey: QRDGGKSPOCMJMY-RCCKNPSSSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.41, ALogP 3.77, HBA 4, HBD 1, PSA 59.92, QED 0.67
Compound (SMILES): Clc1ccccc1N/N=C/c1ccc2c(c1)OCO2
InChIKey: URWJOLJIEQWFAG-LZYBPNLTSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.71, ALogP 3.51, HBA 4, HBD 1, PSA 42.85, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccco1)c1ccccc1OCc1ccc(Br)cc1
InChIKey: PJIWVCXHHYRWTN-CIAFOILYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 5335 nM (pChEMBL 5.269999980926514)
Descriptors: MW 399.24, ALogP 4.39, HBA 4, HBD 1, PSA 63.83, QED 0.49
Compound (SMILES): CO/N=C/c1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: BTDUZNAUJSTJOU-FYJGNVAPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 386.38, ALogP 2.68, HBA 6, HBD 0, PSA 88.28, QED 0.45
Compound (SMILES): Br.O=C(CN1CCS/C1=N/Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: RBTNUYUHWMJLBD-KPJFUTMLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.87, ALogP 4.13, HBA 3, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)NCCC(=O)N/N=C/c1cccc2cccnc12
InChIKey: UNOUEPBKHFRKMR-CIAFOILYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.4, ALogP 2.6, HBA 5, HBD 2, PSA 92.68, QED 0.65
Compound (SMILES): Fc1ccc(/C=N/n2c(S)nnc2-c2cccs2)cc1
InChIKey: YZTCCYCTSVSZAJ-OVCLIPMQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.38, ALogP 3.32, HBA 6, HBD 1, PSA 43.07, QED 0.6
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCCC3)cc2)cc1
InChIKey: HYIFELIPJMXJCH-NJZRLIGZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 572.69, ALogP 4.74, HBA 8, HBD 2, PSA 117.92, QED 0.21
Compound (SMILES): CCOc1cccc(/C=N/NC(=O)c2cc(-c3cccn3C)[nH]n2)c1O
InChIKey: MCGWOUISYSTMOT-YBFXNURJSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.38, ALogP 2.28, HBA 6, HBD 3, PSA 104.53, QED 0.47
Compound (SMILES): Cc1ccsc1/C=N/NC(=S)NC1CCCCC1
InChIKey: GKRGJZCMPVZSJO-NTEUORMPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.45, ALogP 3.19, HBA 3, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N/N=C/c2ccc(O)c(Br)c2)cc1
InChIKey: AEZZASXGMZANFJ-ZMOGYAJESA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.31, ALogP 4.48, HBA 4, HBD 3, PSA 90.79, QED 0.39
Compound (SMILES): CN(C)/C=N/C(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
InChIKey: CTIZMUPXJVLOPC-RGVLZGJSSA-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 325.8, ALogP 4.22, HBA 1, HBD 1, PSA 48.46, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
InChIKey: YPHLIIOUWDBJDG-MZJWZYIUSA-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 437.46, ALogP 4.18, HBA 5, HBD 3, PSA 102.23, QED 0.32
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)C1CC1
InChIKey: ZSSVKFOLSLDMLE-WUXMJOGZSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  5550 nM (pChEMBL 5.25600004196167)
Descriptors: MW 220.23, ALogP 0.96, HBA 4, HBD 3, PSA 81.92, QED 0.4
Compound (SMILES): COc1cccc(/C=N\Nc2nncc(-c3ccccc3)n2)c1
InChIKey: ZAFRPIAFAGBNSV-WQRHYEAKSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.34, ALogP 2.99, HBA 6, HBD 1, PSA 72.29, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C2\CCCC(=O)C2)c1
InChIKey: PRUVSRWHZKWLKN-NBVRZTHBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 365.46, ALogP 1.95, HBA 5, HBD 1, PSA 95.91, QED 0.78
Compound (SMILES): Clc1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIKey: VAEYKRLNDAXEIH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.28, ALogP 4.15, HBA 3, HBD 0, PSA 18.84, QED 0.77
Compound (SMILES): C/C(=N\NC(=O)OC(C)(C)C)c1ccc[nH]1
InChIKey: HDLSCKWETHIZPN-MDWZMJQESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 223.28, ALogP 2.26, HBA 3, HBD 2, PSA 66.48, QED 0.6
Compound (SMILES): O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: YYDJTIDRQZSCIU-BRJLIKDPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.84, ALogP 4.33, HBA 7, HBD 2, PSA 130.61, QED 0.27
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(C)o1
InChIKey: SNVBSPWDZNXMIF-OQLLNIDSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.78, ALogP 2.85, HBA 6, HBD 1, PSA 114.81, QED 0.5
Compound (SMILES): Cl.Clc1ccc(/C=N/Nc2nc3c(s2)CCCC3)c(Cl)c1
InChIKey: RXDVWUGMAZDSKI-XIDBHWPPSA-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 326.25, ALogP 4.77, HBA 4, HBD 1, PSA 37.28, QED 0.65
Compound (SMILES): N/C(=N\N=C\c1ccc(O)cc1O)N[N+](=O)[O-]
InChIKey: IQYZIYHCIUEVMZ-ONNFQVAWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.19, ALogP -0.47, HBA 6, HBD 4, PSA 146.37, QED 0.24
Compound (SMILES): O=C(O)CCn1cc(/C=N/O)c(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: FAERZIDQCYBZFX-VGOFMYFVSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 304.26, ALogP 1.74, HBA 7, HBD 2, PSA 130.85, QED 0.36
Compound (SMILES): Cc1cc(C)n2nc(C(=O)N/N=C/c3ccc(O)cc3)nc2n1
InChIKey: YPIHSGABIZFVIM-LZYBPNLTSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.32, ALogP 1.21, HBA 7, HBD 2, PSA 104.77, QED 0.56
Compound (SMILES): Cn1cccc1/C=N\NC(=O)C1COc2ccc(C(C)(C)C)cc2O1
InChIKey: SYDRAPDZDBQQQL-JAIQZWGSSA-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 341.41, ALogP 2.61, HBA 5, HBD 1, PSA 64.85, QED 0.69
Compound (SMILES): Cc1cccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)c1
InChIKey: LFNJALJAWGBIGQ-WGOQTCKBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.47, ALogP 4.19, HBA 5, HBD 1, PSA 68.51, QED 0.37
Compound (SMILES): COc1ccc(CNC(=S)N/N=C(\C)c2ccc(OC)cc2)cc1
InChIKey: XYZCCHDQSRNKTP-DEDYPNTBSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.45, ALogP 3.09, HBA 4, HBD 2, PSA 54.88, QED 0.48
Compound (SMILES): CC(/C=N/n1c(S)nnc1COc1ccccc1)=C\c1ccccc1
InChIKey: VDGBZRCQDJMNNV-HIBZGYDWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.45, ALogP 4.08, HBA 6, HBD 1, PSA 52.3, QED 0.54
Compound (SMILES): CC(=O)c1sc(N/N=C/c2cccc([N+](=O)[O-])c2)nc1C
InChIKey: HZNIAIQRNOPBLC-VGOFMYFVSA-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 304.33, ALogP 3.01, HBA 7, HBD 1, PSA 97.49, QED 0.4
Compound (SMILES): CN1CCc2c(sc(/N=C/c3c[nH]c4ccccc34)c2C(N)=O)C1
InChIKey: UVLUETGYXKQLMD-ZVBGSRNCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.44, ALogP 3.07, HBA 4, HBD 2, PSA 74.48, QED 0.72
Compound (SMILES): COC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c(=O)/c(=C\N(C)C)sc12
InChIKey: IJFUBADKLMNNRE-NTEUORMPSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.85, ALogP 2.05, HBA 7, HBD 0, PSA 68.09, QED 0.5
Compound (SMILES): O/N=C/C1=C(Cl)c2ccccc2CC1
InChIKey: UYDVSRSVBRFNCK-NTUHNPAUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 207.66, ALogP 3.04, HBA 2, HBD 1, PSA 32.59, QED 0.43
Compound (SMILES): COc1cccc2c(SCC(=O)N/N=C/c3ccc(O)cc3O)cc(C)nc12
InChIKey: WQLDNMHYVFKMMU-UFFVCSGVSA-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 397.46, ALogP 3.21, HBA 7, HBD 3, PSA 104.04, QED 0.34
Compound (SMILES): COCCNC(=S)N/N=C(\C)c1cc2ccccc2o1
InChIKey: CUPOKIULPKAAAQ-MHWRWJLKSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 291.38, ALogP 2.27, HBA 4, HBD 2, PSA 58.79, QED 0.38
Compound (SMILES): O=C(O)CC1S/C(=N\N=C/c2ccccc2O)N(c2ccc(O)cc2)C1=O
InChIKey: ZYQFBMNMGDEGFH-DUASSGOGSA-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 385.4, ALogP 2.41, HBA 7, HBD 3, PSA 122.79, QED 0.54
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1ccccn1
InChIKey: YRTUCWBOATZCEM-LICLKQGHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 264.29, ALogP 1.98, HBA 5, HBD 0, PSA 60.14, QED 0.66
Compound (SMILES): Br.O=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: SQGYMCPATAFBFV-DEGQLRSHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 541.66, ALogP 2.43, HBA 9, HBD 1, PSA 113.43, QED 0.36
Compound (SMILES): COC(=O)/C(=N/Nc1ccc(C)cc1)N1CCCc2ccccc21
InChIKey: JEUJJWQYXKPAKN-UZYVYHOESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.4, ALogP 3.35, HBA 4, HBD 1, PSA 53.93, QED 0.4
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)C2COc3ccccc3O2)c(O)c1
InChIKey: BTJJJTLYFLLZSF-WYMPLXKRSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 426.47, ALogP 1.64, HBA 7, HBD 3, PSA 112.49, QED 0.44
Compound (SMILES): COc1cccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1OC
InChIKey: MECRONCAWKUXBM-ZVHZXABRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490.54, ALogP 0.6, HBA 8, HBD 2, PSA 135.63, QED 0.39
Compound (SMILES): CC(/C=N\N1CCN(c2ccc(Cl)cc2)CC1)=C\c1ccccc1
InChIKey: FQQMJEYRHKNNJV-IDWPBITRSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.87, ALogP 4.55, HBA 3, HBD 0, PSA 18.84, QED 0.76
Compound (SMILES): CC1=C(/C=C/C(C)=N\NC(=O)c2ccncc2)C(C)(C)CCC1
InChIKey: DVRXMZOCRXBBNX-ZNOVWMRNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.43, ALogP 4.27, HBA 3, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2)c(/N=C/c2ccccc2O)c1-c1ccccc1
InChIKey: ZKGPVVHWUJZKMN-LFVJCYFKSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.43, ALogP 5.3, HBA 4, HBD 1, PSA 50.41, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(/C=N/n3c(S)nnc3-c3ccccc3)o2)c1
InChIKey: JWSXJLJZPZWYTF-UDWIEESQSA-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 391.41, ALogP 4.28, HBA 8, HBD 1, PSA 99.35, QED 0.24
Compound (SMILES): CN1Cc2c(c(C#N)c(N)n(C)c2=S)CC1(C)C
InChIKey: RFFCNHNTTKNPRR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.38, ALogP 1.97, HBA 5, HBD 1, PSA 57.98, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1
InChIKey: XPQWJIDPHPMFBG-LZYBPNLTSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 364.34, ALogP 1.39, HBA 7, HBD 3, PSA 164.99, QED 0.4
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1cc2c(s1)CCC(C)C2
InChIKey: KKLRNGCLBBUGOB-ZRDIBKRKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.4, ALogP 2.36, HBA 6, HBD 1, PSA 93.18, QED 0.52
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1ccc(Cl)c(Cl)c1
InChIKey: OMCCKSDNWKPILP-AERZKKPOSA-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 392.16, ALogP 3.32, HBA 4, HBD 1, PSA 63.46, QED 0.64
Compound (SMILES): COC(=O)c1sc(N/N=C/c2ccc(C(C)C)cc2)nc1C
InChIKey: FQUYYBAWMSLRFZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.41, ALogP 3.81, HBA 6, HBD 1, PSA 63.58, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIKey: OHIWMONPLSSPLM-DEDYPNTBSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.83, ALogP 3.41, HBA 6, HBD 0, PSA 71.21, QED 0.46
Compound (SMILES): O=C(N/N=C/c1cccs1)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: PTIJHEQVUMRYGO-UDWIEESQSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 346.42, ALogP 4.06, HBA 4, HBD 2, PSA 70.14, QED 0.43
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CCn2nc(C)cc2C)ccc1O
InChIKey: YJCDWOHYNJBXOD-WOJGMQOQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.39, ALogP 2.14, HBA 6, HBD 2, PSA 88.74, QED 0.6
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1)N1CC1
InChIKey: GGCSYRMYMUMPDV-SDNWHVSQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 233.27, ALogP 1.29, HBA 4, HBD 1, PSA 53.7, QED 0.28
Compound (SMILES): Oc1[nH]c2ccccc2c1/C=N/N1CCCCC1
InChIKey: BVWAKSKHKFCYJZ-XNTDXEJSSA-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 243.31, ALogP 2.69, HBA 3, HBD 2, PSA 51.62, QED 0.8
Compound (SMILES): CS(=O)(=O)NC1c2cccc3cccc(c23)C1Sc1nncn1/N=C/c1ccco1
InChIKey: OTYHPEOCRWDJCG-SSDVNMTOSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 439.52, ALogP 3.34, HBA 8, HBD 1, PSA 102.38, QED 0.46
Compound (SMILES): O=C(N/N=C(\Cc1ncc[nH]1)c1ccccc1)c1cccnc1
InChIKey: PEPYOUVSTJXEGE-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 305.34, ALogP 2.18, HBA 4, HBD 2, PSA 83.03, QED 0.56
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)ccc1O
InChIKey: POBHQFJNRIMKHW-UDWIEESQSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  74520 nM (pChEMBL 4.127999782562256)
Descriptors: MW 431.5, ALogP 3.03, HBA 7, HBD 3, PSA 117.09, QED 0.39
Compound (SMILES): Oc1nncc(N/N=C\c2cccs2)c1Cl
InChIKey: XRBRQBWFVGMXID-WCIBSUBMSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 254.7, ALogP 2.34, HBA 6, HBD 2, PSA 70.4, QED 0.65